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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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-a6e4b27c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/3d_siRNA-a6e4b27c/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 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: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -227.932564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.932564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.932564 (E_RNA) where: Base-Base interactions energy: -105.273 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.045 local terms energy: -122.614331 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -236.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.982750 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.164 local terms energy: -129.695465 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -201.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840683 (E_RNA) where: Base-Base interactions energy: -91.101 where: short stacking energy: -87.704 Base-Backbone interact. energy: 0.128 local terms energy: -111.708585 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -197.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893432 (E_RNA) where: Base-Base interactions energy: -82.665 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.012 local terms energy: -115.235063 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -168.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.425118 (E_RNA) where: Base-Base interactions energy: -61.997 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.188 local terms energy: -106.240000 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -189.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480034 (E_RNA) where: Base-Base interactions energy: -90.601 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.097 local terms energy: -99.059182 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -162.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690957 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -58.828 Base-Backbone interact. energy: 3.304 local terms energy: -105.381497 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -147.621005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621005 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.577 local terms energy: -97.365875 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -10.209 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -139.335813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.335813 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.422 local terms energy: -90.218508 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -130.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.953901 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.109 local terms energy: -82.832968 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -9.666 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -234.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692156 (E_RNA) where: Base-Base interactions energy: -98.444 where: short stacking energy: -90.241 Base-Backbone interact. energy: 0.459 local terms energy: -136.707371 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -225.069370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.069370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.069370 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.106 local terms energy: -127.295328 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -209.700956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.700956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.700956 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.442 local terms energy: -114.841905 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -205.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862884 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.639 local terms energy: -102.795563 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -175.197553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197553 (E_RNA) where: Base-Base interactions energy: -69.209 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.436 local terms energy: -105.552490 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.923 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -156.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.858404 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.545 local terms energy: -93.397431 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -164.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.623142 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -56.730 Base-Backbone interact. energy: 1.348 local terms energy: -103.981958 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -239.984335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.984335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.984335 (E_RNA) where: Base-Base interactions energy: -144.180 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.226 local terms energy: -95.578669 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -132.735924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.735924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.735924 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -39.354 Base-Backbone interact. energy: 1.195 local terms energy: -90.004401 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -134.372935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.372935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372935 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -33.806 Base-Backbone interact. energy: 0.868 local terms energy: -97.560169 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -298.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.992124 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.174 local terms energy: -127.460373 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -22.430 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -238.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757444 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -94.259 Base-Backbone interact. energy: 1.072 local terms energy: -130.527365 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -19.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -263.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582245 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.095 local terms energy: -111.021861 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -9.683 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: 4 Temperature: 1.050000 Total energy: -242.892259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.892259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.892259 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.437 local terms energy: -110.364150 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -233.166369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.166369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.166369 (E_RNA) where: Base-Base interactions energy: -111.477 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.232 local terms energy: -121.457028 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -183.051718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.051718 (E_RNA) where: Base-Base interactions energy: -88.478 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.263 local terms energy: -94.311294 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -303.275257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.275257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.275257 (E_RNA) where: Base-Base interactions energy: -192.811 where: short stacking energy: -82.914 Base-Backbone interact. energy: -0.164 local terms energy: -110.299894 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -136.997357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.997357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.997357 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -53.785 Base-Backbone interact. energy: -0.644 local terms energy: -82.379445 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -153.250722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.250722 (E_RNA) where: Base-Base interactions energy: -69.896 where: short stacking energy: -44.359 Base-Backbone interact. energy: 1.398 local terms energy: -84.752781 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.412644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.412644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.412644 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -48.143 Base-Backbone interact. energy: 0.705 local terms energy: -77.089454 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 5.717 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -321.110846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110846 (E_RNA) where: Base-Base interactions energy: -202.286 where: short stacking energy: -94.653 Base-Backbone interact. energy: 1.527 local terms energy: -120.352367 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -264.994125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.994125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994125 (E_RNA) where: Base-Base interactions energy: -153.029 where: short stacking energy: -70.563 Base-Backbone interact. energy: -0.521 local terms energy: -111.443434 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -15.563 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -255.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.749487 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.304 local terms energy: -113.435514 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.571 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -266.928280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928280 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.230 local terms energy: -116.120735 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.227416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.227416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227416 (E_RNA) where: Base-Base interactions energy: -125.080 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.958 local terms energy: -116.189363 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -327.214076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.214076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.214076 (E_RNA) where: Base-Base interactions energy: -210.105 where: short stacking energy: -87.221 Base-Backbone interact. energy: 0.083 local terms energy: -120.945530 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -207.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.054015 (E_RNA) where: Base-Base interactions energy: -114.164 where: short stacking energy: -60.157 Base-Backbone interact. energy: 1.860 local terms energy: -94.749991 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -5.229 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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -157.204156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.204156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.204156 (E_RNA) where: Base-Base interactions energy: -62.894 where: short stacking energy: -49.169 Base-Backbone interact. energy: 0.468 local terms energy: -96.779588 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -17.058 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: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -139.910650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.910650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.910650 (E_RNA) where: Base-Base interactions energy: -51.509 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.817 local terms energy: -87.584698 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -126.283104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.283104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.283104 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.985 local terms energy: -81.884368 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -327.543599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543599 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.647 local terms energy: -132.803529 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.230 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -294.917468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.917468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.917468 (E_RNA) where: Base-Base interactions energy: -174.309 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.263 local terms energy: -120.345718 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -301.015205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.015205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.015205 (E_RNA) where: Base-Base interactions energy: -186.538 where: short stacking energy: -76.353 Base-Backbone interact. energy: 0.975 local terms energy: -115.452413 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -240.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.304220 (E_RNA) where: Base-Base interactions energy: -128.295 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.242 local terms energy: -111.768105 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -353.442665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.442665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.442665 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -109.353 Base-Backbone interact. energy: 0.339 local terms energy: -126.855225 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -27.053 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: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -242.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.850484 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.205 local terms energy: -103.292199 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -252.494751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.494751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.494751 (E_RNA) where: Base-Base interactions energy: -150.551 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.868 local terms energy: -101.473999 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -17.503 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: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -143.487748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.487748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.487748 (E_RNA) where: Base-Base interactions energy: -47.757 where: short stacking energy: -37.261 Base-Backbone interact. energy: 1.317 local terms energy: -97.047672 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -151.915499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.915499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.915499 (E_RNA) where: Base-Base interactions energy: -56.606 where: short stacking energy: -38.455 Base-Backbone interact. energy: 2.716 local terms energy: -98.241793 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -126.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510405 (E_RNA) where: Base-Base interactions energy: -47.128 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.474 local terms energy: -78.908143 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -327.299052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299052 (E_RNA) where: Base-Base interactions energy: -185.387 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.139 local terms energy: -141.773300 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -28.812 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -335.312429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.312429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.312429 (E_RNA) where: Base-Base interactions energy: -203.240 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.361 local terms energy: -131.711777 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -265.528924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.528924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.528924 (E_RNA) where: Base-Base interactions energy: -154.523 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.568 local terms energy: -112.095785 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -371.411156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.411156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.411156 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.170 local terms energy: -117.086105 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -255.702033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.702033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.702033 (E_RNA) where: Base-Base interactions energy: -138.003 where: short stacking energy: -70.997 Base-Backbone interact. energy: -1.606 local terms energy: -118.046938 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -288.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064837 (E_RNA) where: Base-Base interactions energy: -176.312 where: short stacking energy: -81.241 Base-Backbone interact. energy: 1.912 local terms energy: -113.665609 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -224.550034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.550034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.550034 (E_RNA) where: Base-Base interactions energy: -132.084 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.476 local terms energy: -91.989523 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -155.223682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.223682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.223682 (E_RNA) where: Base-Base interactions energy: -66.448 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.469 local terms energy: -88.306737 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -134.873437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.873437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.873437 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -33.795 Base-Backbone interact. energy: -0.699 local terms energy: -84.517777 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -142.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.596653 (E_RNA) where: Base-Base interactions energy: -62.559 where: short stacking energy: -35.510 Base-Backbone interact. energy: -1.817 local terms energy: -78.220296 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -349.051645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.051645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.051645 (E_RNA) where: Base-Base interactions energy: -225.696 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.134 local terms energy: -124.461471 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -298.359023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.359023 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.582 local terms energy: -106.293438 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -399.930182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.930182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.930182 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.052 local terms energy: -139.960775 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -31.832 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: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -291.033238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.033238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.033238 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.931 local terms energy: -92.112161 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -315.432355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.432355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.432355 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -83.576 Base-Backbone interact. energy: -1.446 local terms energy: -122.756332 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -221.992617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.992617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.992617 (E_RNA) where: Base-Base interactions energy: -132.188 where: short stacking energy: -61.103 Base-Backbone interact. energy: 2.515 local terms energy: -92.319616 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -7.376 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: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -213.879581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.879581 (E_RNA) where: Base-Base interactions energy: -126.279 where: short stacking energy: -67.100 Base-Backbone interact. energy: 1.139 local terms energy: -88.926442 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -148.943398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.943398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.943398 (E_RNA) where: Base-Base interactions energy: -74.251 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.262 local terms energy: -74.430666 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: 2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -152.333637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333637 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.383 local terms energy: -85.314229 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -127.081122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.081122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.081122 (E_RNA) where: Base-Base interactions energy: -24.831 where: short stacking energy: -22.493 Base-Backbone interact. energy: 0.923 local terms energy: -103.173315 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -353.079174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.079174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.079174 (E_RNA) where: Base-Base interactions energy: -225.279 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.466 local terms energy: -127.445954 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -423.029007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.029007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.029007 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -123.300 Base-Backbone interact. energy: -1.172 local terms energy: -147.878279 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824791 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.486 local terms energy: -108.903790 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -15.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -361.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850075 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -103.219 Base-Backbone interact. energy: -1.687 local terms energy: -116.545082 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -21.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -270.680785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.680785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.680785 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -66.865 Base-Backbone interact. energy: -1.780 local terms energy: -93.819603 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -12.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -272.261897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.261897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.261897 (E_RNA) where: Base-Base interactions energy: -158.340 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.961 local terms energy: -112.961317 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -209.691191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.691191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.691191 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -61.812 Base-Backbone interact. energy: 0.080 local terms energy: -95.597585 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -9.837 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -200.417306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.417306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.417306 (E_RNA) where: Base-Base interactions energy: -103.756 where: short stacking energy: -62.638 Base-Backbone interact. energy: -1.085 local terms energy: -95.576835 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -137.775010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.775010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.775010 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -39.343 Base-Backbone interact. energy: -0.211 local terms energy: -78.990928 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.298 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -122.365470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.365470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.365470 (E_RNA) where: Base-Base interactions energy: -40.672 where: short stacking energy: -36.268 Base-Backbone interact. energy: -1.443 local terms energy: -80.276707 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -434.981587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.981587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.981587 (E_RNA) where: Base-Base interactions energy: -296.095 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.576 local terms energy: -138.310361 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -32.038 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -370.046791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.046791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.046791 (E_RNA) where: Base-Base interactions energy: -225.913 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.596 local terms energy: -143.538288 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -387.898849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898849 (E_RNA) where: Base-Base interactions energy: -264.209 where: short stacking energy: -107.083 Base-Backbone interact. energy: 1.312 local terms energy: -125.001109 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -369.365961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.365961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.365961 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -110.100 Base-Backbone interact. energy: -0.511 local terms energy: -131.783223 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -25.185 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: 10 Temperature: 1.100000 Total energy: -278.231287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.231287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.231287 (E_RNA) where: Base-Base interactions energy: -163.788 where: short stacking energy: -82.818 Base-Backbone interact. energy: -0.418 local terms energy: -115.119228 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -235.433678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.433678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.433678 (E_RNA) where: Base-Base interactions energy: -154.113 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.557 local terms energy: -80.763568 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -197.533891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.533891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.533891 (E_RNA) where: Base-Base interactions energy: -111.603 where: short stacking energy: -45.773 Base-Backbone interact. energy: 0.270 local terms energy: -86.201414 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -6.303 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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -198.920049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.920049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.920049 (E_RNA) where: Base-Base interactions energy: -108.359 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.402 local terms energy: -90.388293 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -154.787989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.787989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.787989 (E_RNA) where: Base-Base interactions energy: -61.010 where: short stacking energy: -47.822 Base-Backbone interact. energy: -1.393 local terms energy: -92.385217 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -127.537337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.537337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.537337 (E_RNA) where: Base-Base interactions energy: -55.957 where: short stacking energy: -50.183 Base-Backbone interact. energy: -0.295 local terms energy: -71.285267 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -452.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.793205 (E_RNA) where: Base-Base interactions energy: -299.079 where: short stacking energy: -140.785 Base-Backbone interact. energy: -0.696 local terms energy: -153.017299 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -40.177 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -412.614711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.614711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.614711 (E_RNA) where: Base-Base interactions energy: -283.010 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.702 local terms energy: -128.902685 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -351.541319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.541319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.541319 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -115.132 Base-Backbone interact. energy: 0.179 local terms energy: -130.260414 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -38.117 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -364.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.898542 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -93.678 Base-Backbone interact. energy: -1.210 local terms energy: -129.865132 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -304.268089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.268089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.268089 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.400 local terms energy: -122.084238 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -260.985406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.985406 (E_RNA) where: Base-Base interactions energy: -160.090 where: short stacking energy: -67.185 Base-Backbone interact. energy: 1.025 local terms energy: -101.920268 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -7.943 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -168.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.114499 (E_RNA) where: Base-Base interactions energy: -70.420 where: short stacking energy: -47.832 Base-Backbone interact. energy: 0.191 local terms energy: -97.959361 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -150.789749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.789749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.789749 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -37.496 Base-Backbone interact. energy: -0.284 local terms energy: -86.561025 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -183.720083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.720083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.720083 (E_RNA) where: Base-Base interactions energy: -81.792 where: short stacking energy: -50.189 Base-Backbone interact. energy: -0.221 local terms energy: -101.707547 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -6.380 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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -126.658857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.658857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.658857 (E_RNA) where: Base-Base interactions energy: -34.493 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.501 local terms energy: -91.664868 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -464.725149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.725149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.725149 (E_RNA) where: Base-Base interactions energy: -315.835 where: short stacking energy: -139.108 Base-Backbone interact. energy: 0.195 local terms energy: -149.085558 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -388.328149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.328149 (E_RNA) where: Base-Base interactions energy: -258.831 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.888 local terms energy: -129.969418 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -367.462340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462340 (E_RNA) where: Base-Base interactions energy: -235.388 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.560 local terms energy: -131.514528 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -26.927 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -290.655937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.655937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.655937 (E_RNA) where: Base-Base interactions energy: -181.311 where: short stacking energy: -78.634 Base-Backbone interact. energy: 0.952 local terms energy: -111.267778 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -323.415003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.415003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.415003 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.751 local terms energy: -107.129834 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -14.411 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -269.422183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.422183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.422183 (E_RNA) where: Base-Base interactions energy: -161.857 where: short stacking energy: -80.584 Base-Backbone interact. energy: -1.314 local terms energy: -106.251140 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -159.609750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.609750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.609750 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -48.039 Base-Backbone interact. energy: -0.723 local terms energy: -84.317989 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -19.414 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -152.072880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.072880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.072880 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.434 local terms energy: -94.128923 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -4.426 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -171.266856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.266856 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -36.723 Base-Backbone interact. energy: -0.190 local terms energy: -86.426576 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -15.107 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -131.587531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.587531 (E_RNA) where: Base-Base interactions energy: -40.639 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.083 local terms energy: -91.153637 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -465.993369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993369 (E_RNA) where: Base-Base interactions energy: -323.060 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.446 local terms energy: -142.487525 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -35.412 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: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -410.575694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.575694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.575694 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -98.592 Base-Backbone interact. energy: -1.369 local terms energy: -136.159102 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -366.925866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925866 (E_RNA) where: Base-Base interactions energy: -237.587 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.358 local terms energy: -128.980841 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -31.480 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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -374.226659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226659 (E_RNA) where: Base-Base interactions energy: -251.711 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.277 local terms energy: -122.238446 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -22.915 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -285.640961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.640961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.640961 (E_RNA) where: Base-Base interactions energy: -173.257 where: short stacking energy: -73.492 Base-Backbone interact. energy: 0.048 local terms energy: -112.431954 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -21.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -277.567942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.567942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.567942 (E_RNA) where: Base-Base interactions energy: -172.993 where: short stacking energy: -83.310 Base-Backbone interact. energy: 1.397 local terms energy: -105.971847 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -165.329574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.329574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.329574 (E_RNA) where: Base-Base interactions energy: -62.427 where: short stacking energy: -51.231 Base-Backbone interact. energy: 0.924 local terms energy: -103.826678 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -3.698 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -187.474304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.474304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.474304 (E_RNA) where: Base-Base interactions energy: -102.386 where: short stacking energy: -48.660 Base-Backbone interact. energy: 0.567 local terms energy: -85.655424 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -11.618 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -197.368353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.368353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.368353 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -54.788 Base-Backbone interact. energy: 0.130 local terms energy: -85.475710 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -8.802 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -112.071004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.071004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.071004 (E_RNA) where: Base-Base interactions energy: -40.203 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.583 local terms energy: -71.285384 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -10.484 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -464.179832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179832 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.615 local terms energy: -141.634416 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -410.588168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.588168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.588168 (E_RNA) where: Base-Base interactions energy: -286.748 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.874 local terms energy: -121.966516 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -30.942 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: 14 Temperature: 1.000000 Total energy: -395.770003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.770003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.770003 (E_RNA) where: Base-Base interactions energy: -274.104 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.362 local terms energy: -121.445016 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -352.579457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.579457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.579457 (E_RNA) where: Base-Base interactions energy: -220.135 where: short stacking energy: -109.280 Base-Backbone interact. energy: -0.107 local terms energy: -132.337463 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -280.296148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.296148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.296148 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -82.039 Base-Backbone interact. energy: 0.459 local terms energy: -104.158099 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -237.222175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.222175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.222175 (E_RNA) where: Base-Base interactions energy: -119.069 where: short stacking energy: -67.530 Base-Backbone interact. energy: 0.374 local terms energy: -118.527189 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -19.344 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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -224.094807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.094807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094807 (E_RNA) where: Base-Base interactions energy: -143.277 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.326 local terms energy: -80.491792 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -151.237917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.237917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.237917 (E_RNA) where: Base-Base interactions energy: -77.767 where: short stacking energy: -37.164 Base-Backbone interact. energy: -1.772 local terms energy: -71.699151 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: 7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -185.639880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.639880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.639880 (E_RNA) where: Base-Base interactions energy: -83.548 where: short stacking energy: -49.623 Base-Backbone interact. energy: -0.515 local terms energy: -101.576821 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -10.679 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -127.356136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.356136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.356136 (E_RNA) where: Base-Base interactions energy: -45.555 where: short stacking energy: -32.569 Base-Backbone interact. energy: 0.827 local terms energy: -84.358635 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -465.940016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.940016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.940016 (E_RNA) where: Base-Base interactions energy: -314.586 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.175 local terms energy: -151.178851 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -421.250298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.250298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.250298 (E_RNA) where: Base-Base interactions energy: -284.266 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.125 local terms energy: -136.859183 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -380.653689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.653689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.653689 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -104.069 Base-Backbone interact. energy: -1.012 local terms energy: -128.299567 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -343.410870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.410870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.410870 (E_RNA) where: Base-Base interactions energy: -215.950 where: short stacking energy: -106.557 Base-Backbone interact. energy: -0.204 local terms energy: -127.257051 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -27.383 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: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -282.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.095897 (E_RNA) where: Base-Base interactions energy: -183.605 where: short stacking energy: -72.602 Base-Backbone interact. energy: -1.265 local terms energy: -97.225827 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -16.985 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -270.314467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.314467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.314467 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -70.794 Base-Backbone interact. energy: -0.933 local terms energy: -101.725111 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -226.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.371856 (E_RNA) where: Base-Base interactions energy: -128.850 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.460 local terms energy: -97.061463 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -192.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.928736 (E_RNA) where: Base-Base interactions energy: -93.168 where: short stacking energy: -41.109 Base-Backbone interact. energy: -1.254 local terms energy: -98.507125 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -130.360898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.360898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.360898 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -33.314 Base-Backbone interact. energy: 0.046 local terms energy: -83.681166 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: 5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -156.374542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.374542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.374542 (E_RNA) where: Base-Base interactions energy: -74.324 where: short stacking energy: -55.302 Base-Backbone interact. energy: -1.924 local terms energy: -80.126717 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -460.392478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.392478 (E_RNA) where: Base-Base interactions energy: -307.474 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.415 local terms energy: -152.503367 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -44.109 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: 16 Temperature: 0.950000 Total energy: -410.070423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.070423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.070423 (E_RNA) where: Base-Base interactions energy: -278.655 where: short stacking energy: -118.375 Base-Backbone interact. energy: -0.621 local terms energy: -130.793860 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -369.435712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.435712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.435712 (E_RNA) where: Base-Base interactions energy: -236.984 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.485 local terms energy: -131.966445 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -359.974068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974068 (E_RNA) where: Base-Base interactions energy: -237.792 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.149 local terms energy: -122.032912 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -22.378 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: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -339.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.641109 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -102.325 Base-Backbone interact. energy: -2.497 local terms energy: -117.609603 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -231.835610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.835610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.835610 (E_RNA) where: Base-Base interactions energy: -121.923 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.611 local terms energy: -109.301360 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -236.901689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.901689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.901689 (E_RNA) where: Base-Base interactions energy: -125.093 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.216 local terms energy: -111.592923 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -12.648 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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -189.421534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.421534 (E_RNA) where: Base-Base interactions energy: -97.833 where: short stacking energy: -53.659 Base-Backbone interact. energy: -0.513 local terms energy: -91.075663 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -1.265 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: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -140.644082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.644082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.644082 (E_RNA) where: Base-Base interactions energy: -60.199 where: short stacking energy: -31.839 Base-Backbone interact. energy: -0.338 local terms energy: -80.106644 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -125.953689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.953689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.953689 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -37.764 Base-Backbone interact. energy: -1.496 local terms energy: -78.410036 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -18.550 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: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -461.730192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.730192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.730192 (E_RNA) where: Base-Base interactions energy: -318.879 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.431 local terms energy: -142.419685 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -413.591165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.591165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.591165 (E_RNA) where: Base-Base interactions energy: -277.394 where: short stacking energy: -123.973 Base-Backbone interact. energy: -0.437 local terms energy: -135.759528 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -27.510 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -375.351637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.351637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.351637 (E_RNA) where: Base-Base interactions energy: -253.127 where: short stacking energy: -103.264 Base-Backbone interact. energy: -0.331 local terms energy: -121.894123 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -361.568413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.568413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.568413 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.421 local terms energy: -116.911387 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -365.247822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.247822 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -117.242 Base-Backbone interact. energy: -0.642 local terms energy: -123.446470 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -249.386032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.386032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.386032 (E_RNA) where: Base-Base interactions energy: -126.063 where: short stacking energy: -76.892 Base-Backbone interact. energy: 0.082 local terms energy: -123.404947 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -205.784170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.784170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.784170 (E_RNA) where: Base-Base interactions energy: -110.261 where: short stacking energy: -56.685 Base-Backbone interact. energy: -2.198 local terms energy: -93.324833 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -217.106180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.106180 (E_RNA) where: Base-Base interactions energy: -115.297 where: short stacking energy: -64.421 Base-Backbone interact. energy: -0.172 local terms energy: -101.636925 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -131.577061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.577061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.577061 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.651 local terms energy: -87.775708 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -122.400492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.400492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.400492 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -29.450 Base-Backbone interact. energy: -0.681 local terms energy: -80.179366 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/3d_siRNA-a6e4b27c_01 ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -460.493514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.493514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.493514 (E_RNA) where: Base-Base interactions energy: -306.580 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.998 local terms energy: -152.916380 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -44.126 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -418.115830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.115830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.115830 (E_RNA) where: Base-Base interactions energy: -283.676 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.115 local terms energy: -134.324264 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -410.300484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.300484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.300484 (E_RNA) where: Base-Base interactions energy: -288.358 where: short stacking energy: -108.489 Base-Backbone interact. energy: -0.182 local terms energy: -122.188882 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -372.085927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.085927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.085927 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -110.408 Base-Backbone interact. energy: 0.036 local terms energy: -114.270130 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -13.290 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -355.702242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.702242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.702242 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -102.241 Base-Backbone interact. energy: -0.520 local terms energy: -117.839448 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -28.972 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -260.875919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.875919 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.236 local terms energy: -118.604397 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -231.091814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.091814 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.619 local terms energy: -100.494497 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -164.376897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.376897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.376897 (E_RNA) where: Base-Base interactions energy: -85.352 where: short stacking energy: -43.908 Base-Backbone interact. energy: -0.194 local terms energy: -78.831571 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 1.792 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -159.442372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.442372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.442372 (E_RNA) where: Base-Base interactions energy: -69.943 where: short stacking energy: -40.141 Base-Backbone interact. energy: -1.242 local terms energy: -88.256727 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -149.345377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.345377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.345377 (E_RNA) where: Base-Base interactions energy: -83.422 where: short stacking energy: -39.331 Base-Backbone interact. energy: -0.673 local terms energy: -65.250727 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: 5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -443.163398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.163398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.163398 (E_RNA) where: Base-Base interactions energy: -294.028 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.349 local terms energy: -148.786544 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.311 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: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -447.958544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.958544 (E_RNA) where: Base-Base interactions energy: -300.006 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.487 local terms energy: -147.465819 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -33.768 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -405.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.239259 (E_RNA) where: Base-Base interactions energy: -283.916 where: short stacking energy: -116.062 Base-Backbone interact. energy: 1.542 local terms energy: -122.865163 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -32.356 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -396.257063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.257063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.257063 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -116.265 Base-Backbone interact. energy: 1.859 local terms energy: -119.587345 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -379.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.147020 (E_RNA) where: Base-Base interactions energy: -249.564 where: short stacking energy: -104.274 Base-Backbone interact. energy: 0.354 local terms energy: -129.936721 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -29.489 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -259.910482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.910482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.910482 (E_RNA) where: Base-Base interactions energy: -161.828 where: short stacking energy: -71.045 Base-Backbone interact. energy: -0.857 local terms energy: -97.225702 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -208.781690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.781690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.781690 (E_RNA) where: Base-Base interactions energy: -107.247 where: short stacking energy: -60.295 Base-Backbone interact. energy: -2.341 local terms energy: -99.193559 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -149.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.990373 (E_RNA) where: Base-Base interactions energy: -62.879 where: short stacking energy: -48.165 Base-Backbone interact. energy: 0.124 local terms energy: -87.235092 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -6.606 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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -162.094074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.094074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.094074 (E_RNA) where: Base-Base interactions energy: -71.554 where: short stacking energy: -44.381 Base-Backbone interact. energy: 0.973 local terms energy: -91.809500 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -187.652633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.652633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.652633 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -46.318 Base-Backbone interact. energy: 5.869 local terms energy: -79.015233 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -456.979013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.979013 (E_RNA) where: Base-Base interactions energy: -317.559 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.348 local terms energy: -139.071455 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -448.614406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.614406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.614406 (E_RNA) where: Base-Base interactions energy: -308.447 where: short stacking energy: -120.246 Base-Backbone interact. energy: 1.862 local terms energy: -142.029951 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -28.430 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -403.166274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.166274 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -104.765 Base-Backbone interact. energy: -0.685 local terms energy: -134.422194 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -398.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.244871 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.063 local terms energy: -139.835895 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -353.970440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.970440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.970440 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -107.980 Base-Backbone interact. energy: -0.429 local terms energy: -111.464455 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -259.564805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564805 (E_RNA) where: Base-Base interactions energy: -138.784 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.242 local terms energy: -120.538919 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -206.768252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.768252 (E_RNA) where: Base-Base interactions energy: -111.917 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.550 local terms energy: -94.301279 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -144.905232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.905232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.905232 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -34.035 Base-Backbone interact. energy: -0.544 local terms energy: -96.340694 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -207.703189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.703189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.703189 (E_RNA) where: Base-Base interactions energy: -111.956 where: short stacking energy: -56.477 Base-Backbone interact. energy: -0.336 local terms energy: -96.043151 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -135.765790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.765790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.765790 (E_RNA) where: Base-Base interactions energy: -52.171 where: short stacking energy: -41.985 Base-Backbone interact. energy: 1.606 local terms energy: -85.200439 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -463.284822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.284822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.284822 (E_RNA) where: Base-Base interactions energy: -314.050 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.888 local terms energy: -148.347222 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -422.629662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.629662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.629662 (E_RNA) where: Base-Base interactions energy: -287.769 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.236 local terms energy: -134.815179 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -437.801496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.801496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.801496 (E_RNA) where: Base-Base interactions energy: -297.865 where: short stacking energy: -119.172 Base-Backbone interact. energy: 0.098 local terms energy: -140.035175 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -35.807 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: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -355.181245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.181245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.181245 (E_RNA) where: Base-Base interactions energy: -226.144 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.263 local terms energy: -128.774520 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -374.062330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.062330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.062330 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -108.586 Base-Backbone interact. energy: 0.004 local terms energy: -120.180857 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.820 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: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -218.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.746113 (E_RNA) where: Base-Base interactions energy: -118.420 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.367 local terms energy: -99.959451 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -11.393 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: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -246.073460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.073460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.073460 (E_RNA) where: Base-Base interactions energy: -137.076 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.273 local terms energy: -109.104881 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -221.628638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.628638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.628638 (E_RNA) where: Base-Base interactions energy: -117.774 where: short stacking energy: -51.391 Base-Backbone interact. energy: -1.266 local terms energy: -102.588148 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -135.392189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.392189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.392189 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -36.278 Base-Backbone interact. energy: -0.754 local terms energy: -95.063476 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -128.855452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.855452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.855452 (E_RNA) where: Base-Base interactions energy: -52.203 where: short stacking energy: -37.659 Base-Backbone interact. energy: -0.032 local terms energy: -76.620548 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -451.070943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.070943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.070943 (E_RNA) where: Base-Base interactions energy: -290.621 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.024 local terms energy: -160.426454 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -435.348025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.348025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.348025 (E_RNA) where: Base-Base interactions energy: -294.699 where: short stacking energy: -121.057 Base-Backbone interact. energy: 0.384 local terms energy: -141.032564 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -411.592039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.592039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.592039 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.131 local terms energy: -135.780475 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -343.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.641201 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -89.388 Base-Backbone interact. energy: -1.777 local terms energy: -115.613777 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -372.706990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.706990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.706990 (E_RNA) where: Base-Base interactions energy: -243.984 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.287 local terms energy: -128.436301 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -27.105 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: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -241.718570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.718570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.718570 (E_RNA) where: Base-Base interactions energy: -132.429 where: short stacking energy: -60.272 Base-Backbone interact. energy: 1.382 local terms energy: -110.671427 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -281.498464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.498464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.498464 (E_RNA) where: Base-Base interactions energy: -179.095 where: short stacking energy: -85.538 Base-Backbone interact. energy: -0.759 local terms energy: -101.644926 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -226.462795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.462795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.462795 (E_RNA) where: Base-Base interactions energy: -124.101 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.555 local terms energy: -102.147604 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -130.635463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.635463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.635463 (E_RNA) where: Base-Base interactions energy: -39.438 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.115 local terms energy: -91.082431 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -2.705 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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -122.276096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.276096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.276096 (E_RNA) where: Base-Base interactions energy: -36.882 where: short stacking energy: -28.759 Base-Backbone interact. energy: -1.143 local terms energy: -84.251209 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: 10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -441.791844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.791844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.791844 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -128.678 Base-Backbone interact. energy: -0.758 local terms energy: -146.820422 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.931 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -422.601560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.601560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.601560 (E_RNA) where: Base-Base interactions energy: -286.676 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.674 local terms energy: -135.251912 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -432.738211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.738211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.738211 (E_RNA) where: Base-Base interactions energy: -297.933 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.117 local terms energy: -134.688039 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -395.859696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.859696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.859696 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.106 local terms energy: -142.193131 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -324.241538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.241538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.241538 (E_RNA) where: Base-Base interactions energy: -237.607 where: short stacking energy: -90.664 Base-Backbone interact. energy: -0.199 local terms energy: -86.435304 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -277.847744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.847744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.847744 (E_RNA) where: Base-Base interactions energy: -171.752 where: short stacking energy: -72.235 Base-Backbone interact. energy: -1.041 local terms energy: -105.055337 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -11.540 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -249.461899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.461899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.461899 (E_RNA) where: Base-Base interactions energy: -151.575 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.528 local terms energy: -97.358394 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -16.494 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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -205.481474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.481474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.481474 (E_RNA) where: Base-Base interactions energy: -104.909 where: short stacking energy: -69.078 Base-Backbone interact. energy: -1.178 local terms energy: -100.000874 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -134.519857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.519857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.519857 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -31.040 Base-Backbone interact. energy: -0.807 local terms energy: -88.719920 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: 2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -117.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.576894 (E_RNA) where: Base-Base interactions energy: -37.205 where: short stacking energy: -33.755 Base-Backbone interact. energy: -0.489 local terms energy: -79.883384 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -449.937946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937946 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.461 local terms energy: -135.857924 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -432.755372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.755372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.755372 (E_RNA) where: Base-Base interactions energy: -282.566 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.343 local terms energy: -149.846225 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -437.741042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.741042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.741042 (E_RNA) where: Base-Base interactions energy: -291.833 where: short stacking energy: -121.888 Base-Backbone interact. energy: -1.009 local terms energy: -144.899408 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.868 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: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -390.954069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.954069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.954069 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -121.620 Base-Backbone interact. energy: 0.462 local terms energy: -137.886506 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -35.066 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: 24 Temperature: 1.100000 Total energy: -305.936556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.936556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.936556 (E_RNA) where: Base-Base interactions energy: -187.276 where: short stacking energy: -86.467 Base-Backbone interact. energy: -1.548 local terms energy: -117.112967 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.797 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -280.120063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.120063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.120063 (E_RNA) where: Base-Base interactions energy: -175.572 where: short stacking energy: -80.631 Base-Backbone interact. energy: 0.633 local terms energy: -105.181214 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -212.512114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.512114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.512114 (E_RNA) where: Base-Base interactions energy: -108.146 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.475 local terms energy: -103.891483 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -181.019276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.019276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.019276 (E_RNA) where: Base-Base interactions energy: -90.842 where: short stacking energy: -50.011 Base-Backbone interact. energy: 1.922 local terms energy: -92.099196 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -144.767952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.767952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.767952 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -40.510 Base-Backbone interact. energy: -1.521 local terms energy: -79.021407 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -0.807 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -133.048133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.048133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.048133 (E_RNA) where: Base-Base interactions energy: -64.241 where: short stacking energy: -44.428 Base-Backbone interact. energy: 6.040 local terms energy: -74.846902 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -2.210 tors. eta vs tors. theta energy: 5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -452.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.362441 (E_RNA) where: Base-Base interactions energy: -309.668 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.581 local terms energy: -142.114145 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -454.960501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.960501 (E_RNA) where: Base-Base interactions energy: -319.427 where: short stacking energy: -141.784 Base-Backbone interact. energy: -1.122 local terms energy: -134.411306 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -39.603 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -420.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.577596 (E_RNA) where: Base-Base interactions energy: -277.864 where: short stacking energy: -101.909 Base-Backbone interact. energy: -0.220 local terms energy: -142.493275 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -31.945 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: 25 Temperature: 1.050000 Total energy: -402.839858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.839858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.839858 (E_RNA) where: Base-Base interactions energy: -270.924 where: short stacking energy: -124.859 Base-Backbone interact. energy: -0.111 local terms energy: -131.805030 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -293.314714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.314714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314714 (E_RNA) where: Base-Base interactions energy: -180.871 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.384 local terms energy: -112.059491 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -17.938 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -322.320727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.320727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.320727 (E_RNA) where: Base-Base interactions energy: -206.086 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.219 local terms energy: -116.016124 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -212.023800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.023800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.023800 (E_RNA) where: Base-Base interactions energy: -119.211 where: short stacking energy: -59.279 Base-Backbone interact. energy: -0.004 local terms energy: -92.809092 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -142.389914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.389914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.389914 (E_RNA) where: Base-Base interactions energy: -52.349 where: short stacking energy: -40.839 Base-Backbone interact. energy: -0.708 local terms energy: -89.333711 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -175.082736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.082736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.082736 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -50.511 Base-Backbone interact. energy: -0.855 local terms energy: -95.572638 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -1.916 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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -124.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.939334 (E_RNA) where: Base-Base interactions energy: -43.985 where: short stacking energy: -43.554 Base-Backbone interact. energy: 0.042 local terms energy: -80.996527 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: 5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -473.547808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.547808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.547808 (E_RNA) where: Base-Base interactions energy: -319.706 where: short stacking energy: -142.910 Base-Backbone interact. energy: 0.188 local terms energy: -154.029600 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -462.896777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.896777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.896777 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.830 local terms energy: -154.861309 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -41.012 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -412.835388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.835388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.835388 (E_RNA) where: Base-Base interactions energy: -282.813 where: short stacking energy: -124.762 Base-Backbone interact. energy: -0.354 local terms energy: -129.668083 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -426.913305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.913305 (E_RNA) where: Base-Base interactions energy: -290.740 where: short stacking energy: -124.267 Base-Backbone interact. energy: -0.745 local terms energy: -135.428515 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -347.496947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.496947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.496947 (E_RNA) where: Base-Base interactions energy: -220.166 where: short stacking energy: -95.966 Base-Backbone interact. energy: 1.013 local terms energy: -128.343504 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -24.643 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -267.011778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.011778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.011778 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -64.377 Base-Backbone interact. energy: 0.885 local terms energy: -119.782101 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -9.919 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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -270.430364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.430364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.430364 (E_RNA) where: Base-Base interactions energy: -158.290 where: short stacking energy: -79.237 Base-Backbone interact. energy: -0.748 local terms energy: -111.393065 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -149.962154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.962154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.962154 (E_RNA) where: Base-Base interactions energy: -51.215 where: short stacking energy: -43.956 Base-Backbone interact. energy: -0.324 local terms energy: -98.422742 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -152.149112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.149112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.149112 (E_RNA) where: Base-Base interactions energy: -64.159 where: short stacking energy: -45.205 Base-Backbone interact. energy: -0.915 local terms energy: -87.075689 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -151.400006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.400006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.400006 (E_RNA) where: Base-Base interactions energy: -69.044 where: short stacking energy: -35.478 Base-Backbone interact. energy: -1.323 local terms energy: -81.032938 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -482.458542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.458542 (E_RNA) where: Base-Base interactions energy: -331.368 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.422 local terms energy: -150.668141 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.045 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -448.213679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.213679 (E_RNA) where: Base-Base interactions energy: -294.512 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.778 local terms energy: -152.940184 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -425.853322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.853322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.853322 (E_RNA) where: Base-Base interactions energy: -287.898 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.241 local terms energy: -137.714013 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -413.447199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.447199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.447199 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.520 local terms energy: -134.383916 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -355.497572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.497572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497572 (E_RNA) where: Base-Base interactions energy: -243.433 where: short stacking energy: -96.568 Base-Backbone interact. energy: 0.004 local terms energy: -112.068941 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -279.462880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.462880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.462880 (E_RNA) where: Base-Base interactions energy: -166.334 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.267 local terms energy: -112.862223 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -23.634 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -251.798172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.798172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.798172 (E_RNA) where: Base-Base interactions energy: -149.325 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.053 local terms energy: -102.419727 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -15.308 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -184.989632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.989632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.989632 (E_RNA) where: Base-Base interactions energy: -109.008 where: short stacking energy: -47.321 Base-Backbone interact. energy: 0.209 local terms energy: -76.390369 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -136.836936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.836936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.836936 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -37.864 Base-Backbone interact. energy: 1.063 local terms energy: -89.370325 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.385 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -135.598711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.598711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.598711 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -37.206 Base-Backbone interact. energy: 2.484 local terms energy: -74.480953 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -465.377071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377071 (E_RNA) where: Base-Base interactions energy: -322.385 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.670 local terms energy: -143.398874 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -456.960488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.960488 (E_RNA) where: Base-Base interactions energy: -301.680 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.349 local terms energy: -156.389887 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -447.330931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.330931 (E_RNA) where: Base-Base interactions energy: -304.443 where: short stacking energy: -131.247 Base-Backbone interact. energy: 1.444 local terms energy: -144.332147 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -415.830305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.830305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.830305 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.420 local terms energy: -134.378172 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -27.756 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -355.904528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.904528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.904528 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -89.945 Base-Backbone interact. energy: -0.254 local terms energy: -120.763055 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -277.595782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.595782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.595782 (E_RNA) where: Base-Base interactions energy: -164.205 where: short stacking energy: -88.475 Base-Backbone interact. energy: -0.540 local terms energy: -112.850856 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -10.760 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -260.072575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.072575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.072575 (E_RNA) where: Base-Base interactions energy: -145.893 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.815 local terms energy: -114.425728 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -185.960751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.960751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.960751 (E_RNA) where: Base-Base interactions energy: -98.139 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.266 local terms energy: -87.634573 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -133.331286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.331286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.331286 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.213 local terms energy: -74.492806 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -135.829501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.829501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.829501 (E_RNA) where: Base-Base interactions energy: -58.957 where: short stacking energy: -39.820 Base-Backbone interact. energy: 2.575 local terms energy: -79.446967 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -21.448 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -459.443222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.443222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.443222 (E_RNA) where: Base-Base interactions energy: -311.775 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.416 local terms energy: -147.252129 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -469.375147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.375147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.375147 (E_RNA) where: Base-Base interactions energy: -321.533 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.501 local terms energy: -147.340470 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.614 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -436.047696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.047696 (E_RNA) where: Base-Base interactions energy: -298.607 where: short stacking energy: -125.963 Base-Backbone interact. energy: -0.167 local terms energy: -137.273225 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -408.285457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.285457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.285457 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.609 local terms energy: -122.107014 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -370.845003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845003 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -99.257 Base-Backbone interact. energy: -1.289 local terms energy: -122.978693 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -258.607592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.607592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.607592 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.293 local terms energy: -117.411537 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -268.991049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.991049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.991049 (E_RNA) where: Base-Base interactions energy: -167.408 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.382 local terms energy: -101.201535 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -11.698 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -172.979963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.979963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.979963 (E_RNA) where: Base-Base interactions energy: -86.005 where: short stacking energy: -50.789 Base-Backbone interact. energy: 0.433 local terms energy: -87.498585 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -127.917891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.917891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.917891 (E_RNA) where: Base-Base interactions energy: -35.327 where: short stacking energy: -35.427 Base-Backbone interact. energy: 1.117 local terms energy: -93.707190 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -139.894441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.894441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.894441 (E_RNA) where: Base-Base interactions energy: -61.733 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.482 local terms energy: -78.699950 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: 7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -471.711513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.711513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.711513 (E_RNA) where: Base-Base interactions energy: -326.949 where: short stacking energy: -140.123 Base-Backbone interact. energy: 2.424 local terms energy: -147.186328 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -465.091620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.091620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.091620 (E_RNA) where: Base-Base interactions energy: -315.609 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.849 local terms energy: -150.490520 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -429.501810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.501810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.501810 (E_RNA) where: Base-Base interactions energy: -295.275 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.536 local terms energy: -133.690643 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -430.127699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.127699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.127699 (E_RNA) where: Base-Base interactions energy: -291.761 where: short stacking energy: -118.591 Base-Backbone interact. energy: -0.124 local terms energy: -138.242859 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -375.844912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.844912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.844912 (E_RNA) where: Base-Base interactions energy: -256.850 where: short stacking energy: -100.994 Base-Backbone interact. energy: 0.997 local terms energy: -119.991397 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -272.450188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.450188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.450188 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.147 local terms energy: -108.410863 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -277.402458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.402458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402458 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.522 local terms energy: -99.399568 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -147.067703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.067703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.067703 (E_RNA) where: Base-Base interactions energy: -47.501 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.649 local terms energy: -98.917471 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -4.488 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -132.689737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.689737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.689737 (E_RNA) where: Base-Base interactions energy: -44.958 where: short stacking energy: -32.582 Base-Backbone interact. energy: 0.961 local terms energy: -91.621611 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -118.193499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.193499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.193499 (E_RNA) where: Base-Base interactions energy: -33.818 where: short stacking energy: -30.118 Base-Backbone interact. energy: -0.670 local terms energy: -83.886742 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.031 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: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -477.335537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335537 (E_RNA) where: Base-Base interactions energy: -323.649 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.958 local terms energy: -152.728912 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -442.447859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.447859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.447859 (E_RNA) where: Base-Base interactions energy: -287.768 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.631 local terms energy: -154.048936 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -430.029601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.029601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.029601 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.565 local terms energy: -125.424972 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -435.850451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.850451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.850451 (E_RNA) where: Base-Base interactions energy: -300.537 where: short stacking energy: -128.228 Base-Backbone interact. energy: 1.305 local terms energy: -136.617955 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -23.590 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -401.013136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.013136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.013136 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -98.896 Base-Backbone interact. energy: -0.024 local terms energy: -140.061470 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -276.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.313107 (E_RNA) where: Base-Base interactions energy: -167.782 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.305 local terms energy: -108.226011 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -276.036050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.036050 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.332 local terms energy: -103.964231 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -164.644962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.644962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.644962 (E_RNA) where: Base-Base interactions energy: -72.792 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.217 local terms energy: -91.635539 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -139.525875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.525875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.525875 (E_RNA) where: Base-Base interactions energy: -53.677 where: short stacking energy: -38.360 Base-Backbone interact. energy: -1.675 local terms energy: -84.174132 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -11.475 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -122.675638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.675638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.675638 (E_RNA) where: Base-Base interactions energy: -43.296 where: short stacking energy: -40.934 Base-Backbone interact. energy: 0.465 local terms energy: -79.844973 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -13.226 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -469.568291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.568291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568291 (E_RNA) where: Base-Base interactions energy: -320.797 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.904 local terms energy: -147.867785 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -482.118413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118413 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.454 local terms energy: -147.056338 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -478.240360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.240360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.240360 (E_RNA) where: Base-Base interactions energy: -330.126 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.027 local terms energy: -148.087583 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -44.383 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -424.311801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.311801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.311801 (E_RNA) where: Base-Base interactions energy: -296.774 where: short stacking energy: -110.899 Base-Backbone interact. energy: -0.630 local terms energy: -126.907687 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -397.926356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.926356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.926356 (E_RNA) where: Base-Base interactions energy: -280.537 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.272 local terms energy: -117.116899 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -256.600255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.600255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.600255 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -65.119 Base-Backbone interact. energy: 0.088 local terms energy: -101.013341 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -13.407 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -252.548935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.548935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.548935 (E_RNA) where: Base-Base interactions energy: -148.582 where: short stacking energy: -79.342 Base-Backbone interact. energy: 0.717 local terms energy: -104.683930 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -141.631799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.631799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.631799 (E_RNA) where: Base-Base interactions energy: -63.605 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.500 local terms energy: -77.526735 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: 4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -166.850347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.850347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.850347 (E_RNA) where: Base-Base interactions energy: -79.867 where: short stacking energy: -44.233 Base-Backbone interact. energy: 0.856 local terms energy: -87.839664 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -138.372027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.372027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.372027 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -33.205 Base-Backbone interact. energy: 1.891 local terms energy: -89.265128 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -469.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.437385 (E_RNA) where: Base-Base interactions energy: -326.443 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.040 local terms energy: -142.954355 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -474.326594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326594 (E_RNA) where: Base-Base interactions energy: -330.584 where: short stacking energy: -141.776 Base-Backbone interact. energy: -3.866 local terms energy: -139.876539 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -478.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.548207 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.175 local terms energy: -150.749561 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -431.274745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.274745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.274745 (E_RNA) where: Base-Base interactions energy: -298.162 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.259 local terms energy: -132.854562 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.376 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -410.784805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.784805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.784805 (E_RNA) where: Base-Base interactions energy: -279.506 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.243 local terms energy: -131.035779 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -302.960910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.960910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.960910 (E_RNA) where: Base-Base interactions energy: -184.022 where: short stacking energy: -77.436 Base-Backbone interact. energy: 0.828 local terms energy: -119.767143 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.317 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -268.806440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.806440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.806440 (E_RNA) where: Base-Base interactions energy: -172.602 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.942 local terms energy: -95.262412 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -206.274044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.274044 (E_RNA) where: Base-Base interactions energy: -109.292 where: short stacking energy: -58.570 Base-Backbone interact. energy: 0.540 local terms energy: -97.522334 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -144.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.484242 (E_RNA) where: Base-Base interactions energy: -56.248 where: short stacking energy: -46.496 Base-Backbone interact. energy: 0.065 local terms energy: -88.300369 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -130.603251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.603251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.603251 (E_RNA) where: Base-Base interactions energy: -63.223 where: short stacking energy: -34.829 Base-Backbone interact. energy: 0.011 local terms energy: -67.391885 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: 4.500 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -495.826439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.826439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.826439 (E_RNA) where: Base-Base interactions energy: -336.104 where: short stacking energy: -135.920 Base-Backbone interact. energy: -1.401 local terms energy: -158.321800 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -445.147090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.147090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147090 (E_RNA) where: Base-Base interactions energy: -307.164 where: short stacking energy: -112.147 Base-Backbone interact. energy: 0.301 local terms energy: -138.284138 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -482.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.378679 (E_RNA) where: Base-Base interactions energy: -319.396 where: short stacking energy: -140.409 Base-Backbone interact. energy: 1.139 local terms energy: -164.121860 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -405.709484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.709484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.709484 (E_RNA) where: Base-Base interactions energy: -282.064 where: short stacking energy: -102.723 Base-Backbone interact. energy: -1.002 local terms energy: -122.643890 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -25.254 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -412.465305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.465305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.465305 (E_RNA) where: Base-Base interactions energy: -277.441 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.329 local terms energy: -134.695187 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -293.960005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.960005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.960005 (E_RNA) where: Base-Base interactions energy: -180.624 where: short stacking energy: -77.762 Base-Backbone interact. energy: -0.795 local terms energy: -112.540941 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -15.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -275.812343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.812343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.812343 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.328 local terms energy: -112.743117 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -201.535960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535960 (E_RNA) where: Base-Base interactions energy: -108.908 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.597 local terms energy: -92.030662 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: 1.607 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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -149.706689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.706689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.706689 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.700 local terms energy: -93.842194 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -125.222738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222738 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -27.251 Base-Backbone interact. energy: -0.224 local terms energy: -78.510786 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: 4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -490.533224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.533224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533224 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.965 local terms energy: -150.103532 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -527.507809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507809 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.128 local terms energy: -136.510890 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -453.252863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.252863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.252863 (E_RNA) where: Base-Base interactions energy: -308.437 where: short stacking energy: -120.650 Base-Backbone interact. energy: 0.970 local terms energy: -145.785327 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -403.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.307692 (E_RNA) where: Base-Base interactions energy: -270.536 where: short stacking energy: -109.324 Base-Backbone interact. energy: -1.369 local terms energy: -131.402072 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -27.649 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -404.319345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.319345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.319345 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -102.232 Base-Backbone interact. energy: 0.444 local terms energy: -128.605563 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -278.246594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.246594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.246594 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -78.917 Base-Backbone interact. energy: 0.078 local terms energy: -116.094668 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -253.467917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467917 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -67.699 Base-Backbone interact. energy: 1.402 local terms energy: -112.235391 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -212.992765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.992765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.992765 (E_RNA) where: Base-Base interactions energy: -108.477 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.859 local terms energy: -103.656135 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -21.192 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: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -144.906076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.906076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.906076 (E_RNA) where: Base-Base interactions energy: -65.196 where: short stacking energy: -62.342 Base-Backbone interact. energy: 0.711 local terms energy: -80.421085 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -7.436 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: 35 Temperature: 1.350000 Total energy: -120.789075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.789075 (E_RNA) where: Base-Base interactions energy: -36.736 where: short stacking energy: -30.940 Base-Backbone interact. energy: 3.035 local terms energy: -87.087876 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -18.826 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -540.740158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740158 (E_RNA) where: Base-Base interactions energy: -384.815 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.110 local terms energy: -155.815726 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -40.993 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -466.280291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.280291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.280291 (E_RNA) where: Base-Base interactions energy: -317.914 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.680 local terms energy: -147.685532 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -40.028 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -402.971201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.971201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.971201 (E_RNA) where: Base-Base interactions energy: -261.244 where: short stacking energy: -107.407 Base-Backbone interact. energy: -1.778 local terms energy: -139.949036 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -421.265462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.265462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.265462 (E_RNA) where: Base-Base interactions energy: -296.877 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.689 local terms energy: -124.105718 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -416.219724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.219724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.219724 (E_RNA) where: Base-Base interactions energy: -294.363 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.791 local terms energy: -121.066425 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -259.474319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.474319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.474319 (E_RNA) where: Base-Base interactions energy: -141.583 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.366 local terms energy: -117.524631 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -11.775 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -203.912132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.912132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.912132 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.154 local terms energy: -91.261746 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -5.480 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -202.708902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.708902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.708902 (E_RNA) where: Base-Base interactions energy: -102.792 where: short stacking energy: -49.938 Base-Backbone interact. energy: 0.778 local terms energy: -100.695501 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -148.901344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.901344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.901344 (E_RNA) where: Base-Base interactions energy: -72.017 where: short stacking energy: -39.871 Base-Backbone interact. energy: -0.864 local terms energy: -76.019842 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: 4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -125.842315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842315 (E_RNA) where: Base-Base interactions energy: -44.195 where: short stacking energy: -21.387 Base-Backbone interact. energy: 0.440 local terms energy: -82.087382 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -557.730569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730569 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.002 local terms energy: -164.739574 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -475.333718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.333718 (E_RNA) where: Base-Base interactions energy: -323.240 where: short stacking energy: -127.351 Base-Backbone interact. energy: -2.814 local terms energy: -149.279270 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -425.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.629010 (E_RNA) where: Base-Base interactions energy: -290.536 where: short stacking energy: -114.121 Base-Backbone interact. energy: -0.599 local terms energy: -134.493064 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -426.863737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.863737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.863737 (E_RNA) where: Base-Base interactions energy: -299.492 where: short stacking energy: -100.129 Base-Backbone interact. energy: -1.639 local terms energy: -125.732706 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -392.353363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.353363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.353363 (E_RNA) where: Base-Base interactions energy: -273.375 where: short stacking energy: -111.338 Base-Backbone interact. energy: 0.477 local terms energy: -119.455243 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -261.157029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.157029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.157029 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -73.072 Base-Backbone interact. energy: 0.070 local terms energy: -108.127725 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -7.602 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -212.071123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071123 (E_RNA) where: Base-Base interactions energy: -115.692 where: short stacking energy: -51.389 Base-Backbone interact. energy: 1.433 local terms energy: -98.370590 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -190.307166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.307166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.307166 (E_RNA) where: Base-Base interactions energy: -103.168 where: short stacking energy: -62.618 Base-Backbone interact. energy: -0.607 local terms energy: -86.533023 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -12.260 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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -139.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.729864 (E_RNA) where: Base-Base interactions energy: -61.759 where: short stacking energy: -43.980 Base-Backbone interact. energy: 2.714 local terms energy: -80.684250 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -2.303 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -135.087264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.087264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.087264 (E_RNA) where: Base-Base interactions energy: -52.570 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.354 local terms energy: -82.163304 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: 4.454 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -555.719379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719379 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.496 local terms energy: -153.893791 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -479.878370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.878370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.878370 (E_RNA) where: Base-Base interactions energy: -326.191 where: short stacking energy: -134.741 Base-Backbone interact. energy: -1.355 local terms energy: -152.332290 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -441.067851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.067851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.067851 (E_RNA) where: Base-Base interactions energy: -300.941 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.717 local terms energy: -140.527835 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -425.769386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.769386 (E_RNA) where: Base-Base interactions energy: -296.698 where: short stacking energy: -102.617 Base-Backbone interact. energy: -1.488 local terms energy: -127.583359 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -421.652851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.652851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.652851 (E_RNA) where: Base-Base interactions energy: -306.951 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.407 local terms energy: -115.608456 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -259.196131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.196131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.196131 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -77.146 Base-Backbone interact. energy: -0.225 local terms energy: -106.725224 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -218.406273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.406273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406273 (E_RNA) where: Base-Base interactions energy: -122.409 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.572 local terms energy: -95.425428 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -13.166 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -186.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.198209 (E_RNA) where: Base-Base interactions energy: -88.268 where: short stacking energy: -44.505 Base-Backbone interact. energy: -1.320 local terms energy: -96.609791 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -142.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.724874 (E_RNA) where: Base-Base interactions energy: -60.858 where: short stacking energy: -37.088 Base-Backbone interact. energy: 1.010 local terms energy: -82.877043 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: 4.089 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -126.436380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.436380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.436380 (E_RNA) where: Base-Base interactions energy: -37.760 where: short stacking energy: -31.599 Base-Backbone interact. energy: -1.122 local terms energy: -87.554830 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -552.348372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.348372 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.156 local terms energy: -157.903506 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -43.916 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -445.159417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.159417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.159417 (E_RNA) where: Base-Base interactions energy: -307.584 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.787 local terms energy: -136.788654 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -31.687 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -454.394886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.394886 (E_RNA) where: Base-Base interactions energy: -317.051 where: short stacking energy: -137.973 Base-Backbone interact. energy: -1.322 local terms energy: -136.021709 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -447.342878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.342878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.342878 (E_RNA) where: Base-Base interactions energy: -315.843 where: short stacking energy: -103.994 Base-Backbone interact. energy: -0.638 local terms energy: -130.861893 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -27.771 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -411.136769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.136769 (E_RNA) where: Base-Base interactions energy: -285.790 where: short stacking energy: -106.574 Base-Backbone interact. energy: -1.000 local terms energy: -124.346596 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -32.249 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -283.944110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.944110 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -80.579 Base-Backbone interact. energy: -1.126 local terms energy: -110.074057 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -14.888 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -269.908408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908408 (E_RNA) where: Base-Base interactions energy: -155.192 where: short stacking energy: -74.911 Base-Backbone interact. energy: -0.386 local terms energy: -114.330714 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -12.443 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -179.483493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.483493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.483493 (E_RNA) where: Base-Base interactions energy: -95.975 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.357 local terms energy: -83.151168 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -150.023533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.023533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.023533 (E_RNA) where: Base-Base interactions energy: -75.633 where: short stacking energy: -36.828 Base-Backbone interact. energy: -0.283 local terms energy: -74.107904 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: 0.756 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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -134.241904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.241904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.241904 (E_RNA) where: Base-Base interactions energy: -39.073 where: short stacking energy: -35.192 Base-Backbone interact. energy: -0.434 local terms energy: -95.068818 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -561.669470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669470 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.522 local terms energy: -163.548429 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -47.558 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -444.994833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.994833 (E_RNA) where: Base-Base interactions energy: -307.564 where: short stacking energy: -122.011 Base-Backbone interact. energy: -1.092 local terms energy: -136.338962 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -427.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.093086 (E_RNA) where: Base-Base interactions energy: -300.885 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.647 local terms energy: -125.561442 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -464.390000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.390000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.390000 (E_RNA) where: Base-Base interactions energy: -326.221 where: short stacking energy: -124.170 Base-Backbone interact. energy: -0.729 local terms energy: -137.439469 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.134 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: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -411.469930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.469930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.469930 (E_RNA) where: Base-Base interactions energy: -280.750 where: short stacking energy: -117.492 Base-Backbone interact. energy: 1.060 local terms energy: -131.780754 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -26.355 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: 40 Temperature: 1.150000 Total energy: -296.569618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.569618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.569618 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -75.261 Base-Backbone interact. energy: -1.071 local terms energy: -110.202227 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -15.131 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -273.447756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.447756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.447756 (E_RNA) where: Base-Base interactions energy: -157.879 where: short stacking energy: -73.937 Base-Backbone interact. energy: 0.227 local terms energy: -115.795800 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -134.293698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.293698 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.251 local terms energy: -92.918999 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: 3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -178.352387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.352387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.352387 (E_RNA) where: Base-Base interactions energy: -82.319 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.409 local terms energy: -95.816709 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -117.239643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.239643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.239643 (E_RNA) where: Base-Base interactions energy: -46.658 where: short stacking energy: -36.103 Base-Backbone interact. energy: 0.521 local terms energy: -71.307892 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: 5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -559.568644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568644 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.004 local terms energy: -161.798576 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -20.431 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -450.336747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336747 (E_RNA) where: Base-Base interactions energy: -303.309 where: short stacking energy: -127.200 Base-Backbone interact. energy: -0.337 local terms energy: -146.690407 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -422.329160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.329160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.329160 (E_RNA) where: Base-Base interactions energy: -291.917 where: short stacking energy: -109.539 Base-Backbone interact. energy: -0.399 local terms energy: -130.012676 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -456.968624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.968624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.968624 (E_RNA) where: Base-Base interactions energy: -327.098 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.860 local terms energy: -129.010138 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -393.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.580068 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.746 local terms energy: -123.742692 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.765 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -323.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.369140 (E_RNA) where: Base-Base interactions energy: -206.791 where: short stacking energy: -100.963 Base-Backbone interact. energy: -1.480 local terms energy: -115.097620 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -268.039177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.039177 (E_RNA) where: Base-Base interactions energy: -142.582 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.284 local terms energy: -125.173127 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -15.632 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -214.838321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.838321 (E_RNA) where: Base-Base interactions energy: -121.773 where: short stacking energy: -54.123 Base-Backbone interact. energy: -0.221 local terms energy: -92.844327 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.117790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.117790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.117790 (E_RNA) where: Base-Base interactions energy: -48.167 where: short stacking energy: -44.534 Base-Backbone interact. energy: 1.303 local terms energy: -91.253859 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -129.320277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.320277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.320277 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -26.286 Base-Backbone interact. energy: 1.074 local terms energy: -95.496940 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.070 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -573.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256784 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.138 local terms energy: -162.898141 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.288 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -463.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.286716 (E_RNA) where: Base-Base interactions energy: -312.081 where: short stacking energy: -143.377 Base-Backbone interact. energy: 0.995 local terms energy: -152.200489 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -37.080 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: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -451.972432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.972432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.972432 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -111.726 Base-Backbone interact. energy: -1.076 local terms energy: -123.206021 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.730 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -430.126977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.126977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.126977 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.600 local terms energy: -124.209915 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -30.711 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -426.369303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.369303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.369303 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.791 local terms energy: -130.877616 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -335.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.951720 (E_RNA) where: Base-Base interactions energy: -201.328 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.356 local terms energy: -134.267328 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -283.306247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.306247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.306247 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -74.850 Base-Backbone interact. energy: 1.383 local terms energy: -110.745043 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -196.711330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.711330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.711330 (E_RNA) where: Base-Base interactions energy: -97.300 where: short stacking energy: -47.521 Base-Backbone interact. energy: 0.959 local terms energy: -100.369790 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -130.755469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.755469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.755469 (E_RNA) where: Base-Base interactions energy: -60.701 where: short stacking energy: -47.596 Base-Backbone interact. energy: 0.053 local terms energy: -70.107630 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -140.327028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.327028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.327028 (E_RNA) where: Base-Base interactions energy: -67.012 where: short stacking energy: -52.901 Base-Backbone interact. energy: 0.845 local terms energy: -74.159543 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: 3.058 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -563.516539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516539 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.830 local terms energy: -159.910308 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -464.712562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.712562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.712562 (E_RNA) where: Base-Base interactions energy: -328.746 where: short stacking energy: -122.669 Base-Backbone interact. energy: 1.158 local terms energy: -137.125450 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -448.386897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.386897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.386897 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -125.194 Base-Backbone interact. energy: -0.517 local terms energy: -144.546450 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -422.517745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.517745 (E_RNA) where: Base-Base interactions energy: -287.944 where: short stacking energy: -115.418 Base-Backbone interact. energy: 0.184 local terms energy: -134.758459 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -30.298 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -400.156709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.156709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.156709 (E_RNA) where: Base-Base interactions energy: -281.995 where: short stacking energy: -105.528 Base-Backbone interact. energy: 2.459 local terms energy: -120.620958 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -266.558140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.558140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.558140 (E_RNA) where: Base-Base interactions energy: -162.450 where: short stacking energy: -67.964 Base-Backbone interact. energy: -1.381 local terms energy: -102.726983 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -278.622743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.622743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.622743 (E_RNA) where: Base-Base interactions energy: -173.098 where: short stacking energy: -90.746 Base-Backbone interact. energy: 0.726 local terms energy: -106.250580 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -21.230 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -215.433808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.433808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.433808 (E_RNA) where: Base-Base interactions energy: -125.534 where: short stacking energy: -60.304 Base-Backbone interact. energy: -0.641 local terms energy: -89.258833 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.724 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -142.074339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.074339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.074339 (E_RNA) where: Base-Base interactions energy: -51.535 where: short stacking energy: -50.104 Base-Backbone interact. energy: 0.237 local terms energy: -90.775894 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -125.780327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.780327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.780327 (E_RNA) where: Base-Base interactions energy: -63.175 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.336 local terms energy: -62.269735 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: 1.175 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -559.535361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535361 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.003 local terms energy: -156.402150 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.900 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: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -478.133823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.133823 (E_RNA) where: Base-Base interactions energy: -338.411 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.349 local terms energy: -139.373339 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -437.530945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.530945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.530945 (E_RNA) where: Base-Base interactions energy: -295.547 where: short stacking energy: -126.598 Base-Backbone interact. energy: -0.865 local terms energy: -141.118503 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -403.382788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.382788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.382788 (E_RNA) where: Base-Base interactions energy: -273.613 where: short stacking energy: -104.055 Base-Backbone interact. energy: -1.006 local terms energy: -128.764724 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -28.888 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: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -417.239467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.239467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.239467 (E_RNA) where: Base-Base interactions energy: -282.920 where: short stacking energy: -109.340 Base-Backbone interact. energy: -0.577 local terms energy: -133.742468 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -28.878 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -278.467549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.467549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.467549 (E_RNA) where: Base-Base interactions energy: -175.337 where: short stacking energy: -65.397 Base-Backbone interact. energy: -1.171 local terms energy: -101.959570 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -14.430 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: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -271.056720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.056720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.056720 (E_RNA) where: Base-Base interactions energy: -166.648 where: short stacking energy: -74.320 Base-Backbone interact. energy: -1.376 local terms energy: -103.033269 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -223.431015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.431015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431015 (E_RNA) where: Base-Base interactions energy: -145.076 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.407 local terms energy: -77.947375 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -135.119529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.119529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.119529 (E_RNA) where: Base-Base interactions energy: -63.719 where: short stacking energy: -33.361 Base-Backbone interact. energy: 0.321 local terms energy: -71.721342 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: 6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -129.990687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.990687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.990687 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -43.277 Base-Backbone interact. energy: -1.010 local terms energy: -82.836592 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -562.085998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085998 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.156 local terms energy: -162.576485 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -470.220297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.220297 (E_RNA) where: Base-Base interactions energy: -338.476 where: short stacking energy: -126.021 Base-Backbone interact. energy: -0.652 local terms energy: -131.435844 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -433.805187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.805187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.805187 (E_RNA) where: Base-Base interactions energy: -303.220 where: short stacking energy: -129.804 Base-Backbone interact. energy: 1.225 local terms energy: -131.810265 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -408.653392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.653392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.653392 (E_RNA) where: Base-Base interactions energy: -269.802 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.493 local terms energy: -138.578358 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -24.834 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: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -407.686139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.686139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.686139 (E_RNA) where: Base-Base interactions energy: -276.243 where: short stacking energy: -107.783 Base-Backbone interact. energy: -2.674 local terms energy: -128.769021 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.304 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -293.609429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.609429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609429 (E_RNA) where: Base-Base interactions energy: -177.580 where: short stacking energy: -89.475 Base-Backbone interact. energy: -0.307 local terms energy: -115.722221 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -15.158 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: 45 Temperature: 1.200000 Total energy: -278.039917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.039917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.039917 (E_RNA) where: Base-Base interactions energy: -164.469 where: short stacking energy: -77.229 Base-Backbone interact. energy: -1.203 local terms energy: -112.367758 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -146.169700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.169700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.169700 (E_RNA) where: Base-Base interactions energy: -54.324 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.298 local terms energy: -91.548476 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -194.614568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.614568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.614568 (E_RNA) where: Base-Base interactions energy: -100.016 where: short stacking energy: -49.881 Base-Backbone interact. energy: -0.074 local terms energy: -94.524096 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -137.924378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.924378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.924378 (E_RNA) where: Base-Base interactions energy: -46.152 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.176 local terms energy: -91.596346 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -9.989 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -569.705842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705842 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -161.883753 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -46.123 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -475.364300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.364300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.364300 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -124.082 Base-Backbone interact. energy: -0.553 local terms energy: -140.714566 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -445.062889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.062889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.062889 (E_RNA) where: Base-Base interactions energy: -305.993 where: short stacking energy: -133.241 Base-Backbone interact. energy: -1.644 local terms energy: -137.426377 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -413.699803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.699803 (E_RNA) where: Base-Base interactions energy: -286.946 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.636 local terms energy: -126.117845 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -26.093 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -414.502368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.502368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.502368 (E_RNA) where: Base-Base interactions energy: -282.219 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.482 local terms energy: -131.801205 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -286.293528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293528 (E_RNA) where: Base-Base interactions energy: -182.172 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.815 local terms energy: -103.306027 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -14.543 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: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -281.221055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.221055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.221055 (E_RNA) where: Base-Base interactions energy: -168.980 where: short stacking energy: -87.052 Base-Backbone interact. energy: -0.887 local terms energy: -111.354155 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -19.719 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -143.743405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.743405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.743405 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -45.609 Base-Backbone interact. energy: 0.747 local terms energy: -82.284752 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: 2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -137.850154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.850154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.850154 (E_RNA) where: Base-Base interactions energy: -60.312 where: short stacking energy: -42.170 Base-Backbone interact. energy: 0.694 local terms energy: -78.232520 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -4.979 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -181.117247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.117247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.117247 (E_RNA) where: Base-Base interactions energy: -98.971 where: short stacking energy: -54.860 Base-Backbone interact. energy: -0.247 local terms energy: -81.899284 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -567.682205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.682205 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.082 local terms energy: -161.731432 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -474.812843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.812843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812843 (E_RNA) where: Base-Base interactions energy: -333.000 where: short stacking energy: -122.249 Base-Backbone interact. energy: 0.387 local terms energy: -142.199884 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.903 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: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -440.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.035834 (E_RNA) where: Base-Base interactions energy: -307.158 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.764 local terms energy: -132.113267 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -431.004333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.004333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.004333 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -119.311 Base-Backbone interact. energy: -2.363 local terms energy: -138.870416 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -37.467 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: 47 Temperature: 1.100000 Total energy: -434.349640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.349640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.349640 (E_RNA) where: Base-Base interactions energy: -305.391 where: short stacking energy: -116.807 Base-Backbone interact. energy: 1.374 local terms energy: -130.332176 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -251.721925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.721925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.721925 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.309 local terms energy: -99.384509 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -272.288461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.288461 (E_RNA) where: Base-Base interactions energy: -159.888 where: short stacking energy: -74.226 Base-Backbone interact. energy: -0.739 local terms energy: -113.452489 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -135.503127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503127 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.112 local terms energy: -82.643844 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.006 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -140.957603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.957603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.957603 (E_RNA) where: Base-Base interactions energy: -57.393 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.420 local terms energy: -83.144982 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -4.630 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -203.544291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.544291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.544291 (E_RNA) where: Base-Base interactions energy: -113.623 where: short stacking energy: -58.599 Base-Backbone interact. energy: -0.275 local terms energy: -89.646750 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -5.676 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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -563.699852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.699852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699852 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.050 local terms energy: -167.065184 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -481.882869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.882869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882869 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -117.444 Base-Backbone interact. energy: 0.069 local terms energy: -146.658317 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -35.972 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -452.061254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.061254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.061254 (E_RNA) where: Base-Base interactions energy: -313.282 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.967 local terms energy: -137.812136 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -423.723748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.723748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.723748 (E_RNA) where: Base-Base interactions energy: -300.145 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.152 local terms energy: -123.426615 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -403.481300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.481300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.481300 (E_RNA) where: Base-Base interactions energy: -291.287 where: short stacking energy: -123.723 Base-Backbone interact. energy: 0.084 local terms energy: -112.278029 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -32.002 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -290.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.356226 (E_RNA) where: Base-Base interactions energy: -175.311 where: short stacking energy: -82.157 Base-Backbone interact. energy: 0.393 local terms energy: -115.437979 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -24.634 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -283.362464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.362464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.362464 (E_RNA) where: Base-Base interactions energy: -177.862 where: short stacking energy: -83.451 Base-Backbone interact. energy: 0.163 local terms energy: -105.684290 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -145.164383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.164383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.164383 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -38.755 Base-Backbone interact. energy: -0.822 local terms energy: -97.173110 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -1.274 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: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -180.757259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.757259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.757259 (E_RNA) where: Base-Base interactions energy: -95.201 where: short stacking energy: -50.808 Base-Backbone interact. energy: -0.237 local terms energy: -85.319021 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -6.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -120.659830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.659830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.659830 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -41.170 Base-Backbone interact. energy: -1.940 local terms energy: -67.607790 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: 4.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -562.787666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787666 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.001 local terms energy: -163.226342 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -471.600289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.600289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600289 (E_RNA) where: Base-Base interactions energy: -336.751 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.613 local terms energy: -134.250639 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -418.448595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.448595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.448595 (E_RNA) where: Base-Base interactions energy: -280.279 where: short stacking energy: -104.122 Base-Backbone interact. energy: -1.609 local terms energy: -136.560427 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -433.230774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.230774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.230774 (E_RNA) where: Base-Base interactions energy: -302.150 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.788 local terms energy: -130.293010 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -424.950430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.950430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.950430 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -120.198 Base-Backbone interact. energy: -1.588 local terms energy: -127.320343 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -311.224035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.224035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224035 (E_RNA) where: Base-Base interactions energy: -186.543 where: short stacking energy: -83.398 Base-Backbone interact. energy: -0.456 local terms energy: -124.225297 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -22.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -276.009695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.009695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.009695 (E_RNA) where: Base-Base interactions energy: -172.299 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.174 local terms energy: -103.536666 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -188.559940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.559940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.559940 (E_RNA) where: Base-Base interactions energy: -102.470 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.692 local terms energy: -85.397760 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -17.655 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: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -126.642681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.642681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.642681 (E_RNA) where: Base-Base interactions energy: -41.653 where: short stacking energy: -37.034 Base-Backbone interact. energy: -0.776 local terms energy: -84.523354 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -123.722205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.722205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.722205 (E_RNA) where: Base-Base interactions energy: -40.765 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.953 local terms energy: -82.004057 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -564.245605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.245605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245605 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.001 local terms energy: -167.219609 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.984 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -481.995686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.995686 (E_RNA) where: Base-Base interactions energy: -342.717 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.429 local terms energy: -139.145147 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -459.579820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.579820 (E_RNA) where: Base-Base interactions energy: -314.164 where: short stacking energy: -131.244 Base-Backbone interact. energy: -1.612 local terms energy: -143.804245 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -424.425954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.425954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.425954 (E_RNA) where: Base-Base interactions energy: -291.304 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.882 local terms energy: -132.258414 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -425.430734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.430734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.430734 (E_RNA) where: Base-Base interactions energy: -301.105 where: short stacking energy: -122.487 Base-Backbone interact. energy: -2.316 local terms energy: -122.010104 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -292.841441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.841441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.841441 (E_RNA) where: Base-Base interactions energy: -176.112 where: short stacking energy: -79.938 Base-Backbone interact. energy: -2.016 local terms energy: -114.713885 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -262.576735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.576735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.576735 (E_RNA) where: Base-Base interactions energy: -157.173 where: short stacking energy: -68.587 Base-Backbone interact. energy: 2.647 local terms energy: -108.051481 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -208.792923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.792923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.792923 (E_RNA) where: Base-Base interactions energy: -120.529 where: short stacking energy: -54.912 Base-Backbone interact. energy: -1.045 local terms energy: -87.218905 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -124.809858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.809858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.809858 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.516 local terms energy: -77.470377 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: 5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -175.806528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.806528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.806528 (E_RNA) where: Base-Base interactions energy: -104.461 where: short stacking energy: -41.407 Base-Backbone interact. energy: 2.552 local terms energy: -73.898002 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -567.975713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975713 (E_RNA) where: Base-Base interactions energy: -408.675 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.264 local terms energy: -159.037136 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.185 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -464.961994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.961994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.961994 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.828 local terms energy: -142.466648 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -32.736 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -459.241005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241005 (E_RNA) where: Base-Base interactions energy: -315.646 where: short stacking energy: -124.837 Base-Backbone interact. energy: -1.012 local terms energy: -142.583278 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -415.939739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.939739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.939739 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -125.015 Base-Backbone interact. energy: -1.042 local terms energy: -127.066333 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -31.681 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: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -425.031410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.031410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.031410 (E_RNA) where: Base-Base interactions energy: -292.552 where: short stacking energy: -102.465 Base-Backbone interact. energy: -1.150 local terms energy: -131.329607 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -283.217312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.217312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.217312 (E_RNA) where: Base-Base interactions energy: -180.575 where: short stacking energy: -76.902 Base-Backbone interact. energy: 0.851 local terms energy: -103.493477 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -296.345617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.345617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.345617 (E_RNA) where: Base-Base interactions energy: -185.749 where: short stacking energy: -84.076 Base-Backbone interact. energy: -1.016 local terms energy: -110.407360 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -214.905947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.905947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.905947 (E_RNA) where: Base-Base interactions energy: -112.347 where: short stacking energy: -54.772 Base-Backbone interact. energy: -1.599 local terms energy: -100.960479 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -133.237216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.237216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.237216 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.521 local terms energy: -86.337297 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: 6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -127.159700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.159700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.159700 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -17.047 Base-Backbone interact. energy: -1.656 local terms energy: -82.546073 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: 1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -564.557868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557868 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.003 local terms energy: -165.950903 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.734 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -465.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.360267 (E_RNA) where: Base-Base interactions energy: -323.296 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.653 local terms energy: -141.411003 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -461.528582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.528582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.528582 (E_RNA) where: Base-Base interactions energy: -312.157 where: short stacking energy: -115.254 Base-Backbone interact. energy: -2.427 local terms energy: -146.944889 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -34.295 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: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -426.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.884729 (E_RNA) where: Base-Base interactions energy: -296.683 where: short stacking energy: -120.630 Base-Backbone interact. energy: -2.344 local terms energy: -127.857010 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -433.407749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.407749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.407749 (E_RNA) where: Base-Base interactions energy: -304.504 where: short stacking energy: -116.218 Base-Backbone interact. energy: 1.154 local terms energy: -130.057845 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -290.063053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.063053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063053 (E_RNA) where: Base-Base interactions energy: -173.873 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.239 local terms energy: -115.950631 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -319.803973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.803973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803973 (E_RNA) where: Base-Base interactions energy: -202.130 where: short stacking energy: -91.462 Base-Backbone interact. energy: -0.087 local terms energy: -117.587105 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -268.935965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.935965 (E_RNA) where: Base-Base interactions energy: -160.964 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.468 local terms energy: -107.503842 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -124.069008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.069008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.069008 (E_RNA) where: Base-Base interactions energy: -47.799 where: short stacking energy: -19.148 Base-Backbone interact. energy: -1.196 local terms energy: -75.073947 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: 5.090 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -130.325726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.325726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.325726 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.348 local terms energy: -79.282236 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -12.979 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -560.338400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338400 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.006 local terms energy: -162.804193 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -475.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.574312 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.937 local terms energy: -143.172925 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -469.842595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.842595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842595 (E_RNA) where: Base-Base interactions energy: -333.560 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.582 local terms energy: -135.700597 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -33.268 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: 53 Temperature: 1.050000 Total energy: -420.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.853296 (E_RNA) where: Base-Base interactions energy: -296.659 where: short stacking energy: -113.039 Base-Backbone interact. energy: 0.143 local terms energy: -124.337633 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -421.786784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.786784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.786784 (E_RNA) where: Base-Base interactions energy: -276.876 where: short stacking energy: -111.249 Base-Backbone interact. energy: -1.262 local terms energy: -143.649147 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -310.354634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.354634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.354634 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -79.064 Base-Backbone interact. energy: -2.114 local terms energy: -108.026412 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -300.149708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.149708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.149708 (E_RNA) where: Base-Base interactions energy: -192.405 where: short stacking energy: -94.686 Base-Backbone interact. energy: -0.075 local terms energy: -107.669737 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -204.524720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.524720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.524720 (E_RNA) where: Base-Base interactions energy: -107.607 where: short stacking energy: -49.320 Base-Backbone interact. energy: -1.541 local terms energy: -95.750383 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -127.440743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.440743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.440743 (E_RNA) where: Base-Base interactions energy: -48.052 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.226 local terms energy: -79.385207 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: 1.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -133.041474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.041474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.041474 (E_RNA) where: Base-Base interactions energy: -60.200 where: short stacking energy: -35.019 Base-Backbone interact. energy: 6.173 local terms energy: -79.014396 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.143 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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -556.691499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.691499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.691499 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -146.654 Base-Backbone interact. energy: -0.023 local terms energy: -160.795322 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -472.837810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.837810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837810 (E_RNA) where: Base-Base interactions energy: -327.425 where: short stacking energy: -133.156 Base-Backbone interact. energy: -0.284 local terms energy: -145.873131 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -469.513124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.513124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513124 (E_RNA) where: Base-Base interactions energy: -334.067 where: short stacking energy: -119.760 Base-Backbone interact. energy: -0.654 local terms energy: -134.897515 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -418.902261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.902261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.902261 (E_RNA) where: Base-Base interactions energy: -285.715 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.691 local terms energy: -132.496063 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -32.374 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -428.652547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.652547 (E_RNA) where: Base-Base interactions energy: -299.016 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.187 local terms energy: -129.449585 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -321.987484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987484 (E_RNA) where: Base-Base interactions energy: -201.361 where: short stacking energy: -88.417 Base-Backbone interact. energy: 0.856 local terms energy: -121.482183 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -223.351407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.351407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.351407 (E_RNA) where: Base-Base interactions energy: -123.701 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.926 local terms energy: -98.725077 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -9.205 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: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -288.032366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.032366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.032366 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -79.886 Base-Backbone interact. energy: -0.822 local terms energy: -105.010051 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -12.469 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -146.727436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.727436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.727436 (E_RNA) where: Base-Base interactions energy: -55.526 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.483 local terms energy: -90.717875 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -3.101 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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -135.671004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.671004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.671004 (E_RNA) where: Base-Base interactions energy: -59.807 where: short stacking energy: -49.775 Base-Backbone interact. energy: 0.640 local terms energy: -76.504408 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -562.665214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665214 (E_RNA) where: Base-Base interactions energy: -397.289 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.008 local terms energy: -165.367401 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -475.341683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.341683 (E_RNA) where: Base-Base interactions energy: -338.234 where: short stacking energy: -130.563 Base-Backbone interact. energy: -0.290 local terms energy: -136.817862 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -459.241924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.241924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241924 (E_RNA) where: Base-Base interactions energy: -328.125 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.485 local terms energy: -130.631745 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -439.680809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.680809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.680809 (E_RNA) where: Base-Base interactions energy: -320.405 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.611 local terms energy: -118.664497 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -36.016 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -418.258922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.258922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.258922 (E_RNA) where: Base-Base interactions energy: -278.049 where: short stacking energy: -109.100 Base-Backbone interact. energy: -1.215 local terms energy: -138.994964 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -371.489503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.489503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.489503 (E_RNA) where: Base-Base interactions energy: -242.356 where: short stacking energy: -104.396 Base-Backbone interact. energy: -0.037 local terms energy: -129.096302 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -231.084671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.084671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.084671 (E_RNA) where: Base-Base interactions energy: -139.353 where: short stacking energy: -57.497 Base-Backbone interact. energy: 0.586 local terms energy: -92.317381 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -272.961799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.961799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.961799 (E_RNA) where: Base-Base interactions energy: -164.027 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.581 local terms energy: -108.354067 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -138.781440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.781440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.781440 (E_RNA) where: Base-Base interactions energy: -43.997 where: short stacking energy: -37.335 Base-Backbone interact. energy: -0.877 local terms energy: -93.907418 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -12.455 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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -136.927115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.927115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.927115 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -49.841 Base-Backbone interact. energy: -1.304 local terms energy: -78.764720 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -10.639 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -562.076982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.076982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.076982 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.148 local terms energy: -149.827199 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -482.953598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.953598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.953598 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -123.300 Base-Backbone interact. energy: 2.273 local terms energy: -145.443501 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -458.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.649049 (E_RNA) where: Base-Base interactions energy: -319.665 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.175 local terms energy: -138.809068 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -31.743 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -434.227174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.227174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.227174 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.250 local terms energy: -140.785121 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -32.535 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -392.711415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711415 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.450 local terms energy: -126.224213 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -29.432 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: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -364.053247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.053247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.053247 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -100.937 Base-Backbone interact. energy: -0.010 local terms energy: -130.034426 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -279.797058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.797058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.797058 (E_RNA) where: Base-Base interactions energy: -160.365 where: short stacking energy: -63.483 Base-Backbone interact. energy: -0.425 local terms energy: -119.007694 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -201.583366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.583366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.583366 (E_RNA) where: Base-Base interactions energy: -107.630 where: short stacking energy: -63.151 Base-Backbone interact. energy: 4.382 local terms energy: -98.484693 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -135.249558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.249558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.249558 (E_RNA) where: Base-Base interactions energy: -51.565 where: short stacking energy: -31.239 Base-Backbone interact. energy: -0.557 local terms energy: -83.520680 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -129.358788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.358788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.358788 (E_RNA) where: Base-Base interactions energy: -49.943 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.418 local terms energy: -78.998096 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: 4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -578.847651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847651 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.340 local terms energy: -169.901459 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -468.495177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.495177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.495177 (E_RNA) where: Base-Base interactions energy: -325.462 where: short stacking energy: -121.751 Base-Backbone interact. energy: -0.994 local terms energy: -142.039203 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -461.661812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.661812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.661812 (E_RNA) where: Base-Base interactions energy: -324.180 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.464 local terms energy: -137.590601 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -430.672711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.672711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.672711 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.726 local terms energy: -132.908180 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.720 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -404.605421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.605421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.605421 (E_RNA) where: Base-Base interactions energy: -288.142 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.537 local terms energy: -115.925818 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -290.878238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.878238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.878238 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.469 local terms energy: -115.618391 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -367.979222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.979222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.979222 (E_RNA) where: Base-Base interactions energy: -239.784 where: short stacking energy: -101.415 Base-Backbone interact. energy: -1.053 local terms energy: -127.143019 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -147.335609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.335609 (E_RNA) where: Base-Base interactions energy: -61.299 where: short stacking energy: -38.819 Base-Backbone interact. energy: -0.177 local terms energy: -86.446351 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -189.297357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.297357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.297357 (E_RNA) where: Base-Base interactions energy: -97.017 where: short stacking energy: -50.670 Base-Backbone interact. energy: 1.271 local terms energy: -93.551114 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -1.744 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -127.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.804234 (E_RNA) where: Base-Base interactions energy: -43.961 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.311 local terms energy: -83.531888 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -562.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500823 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -156.498 Base-Backbone interact. energy: 0.098 local terms energy: -162.368437 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -28.660 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -469.908632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.908632 (E_RNA) where: Base-Base interactions energy: -328.484 where: short stacking energy: -118.182 Base-Backbone interact. energy: 1.487 local terms energy: -142.911191 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -458.000478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.000478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.000478 (E_RNA) where: Base-Base interactions energy: -325.207 where: short stacking energy: -124.824 Base-Backbone interact. energy: -0.938 local terms energy: -131.854641 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -425.722949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.722949 (E_RNA) where: Base-Base interactions energy: -294.591 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.818 local terms energy: -130.314362 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -34.600 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -405.148619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.148619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.148619 (E_RNA) where: Base-Base interactions energy: -275.820 where: short stacking energy: -108.631 Base-Backbone interact. energy: -0.484 local terms energy: -128.844344 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -288.819977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.819977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.819977 (E_RNA) where: Base-Base interactions energy: -183.355 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.165 local terms energy: -105.300400 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -18.730 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -352.964545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.964545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.964545 (E_RNA) where: Base-Base interactions energy: -231.825 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.607 local terms energy: -120.533386 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -24.651 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -156.320719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.320719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.320719 (E_RNA) where: Base-Base interactions energy: -62.932 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.306 local terms energy: -93.082166 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -126.042330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.042330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.042330 (E_RNA) where: Base-Base interactions energy: -48.806 where: short stacking energy: -35.316 Base-Backbone interact. energy: -0.405 local terms energy: -76.831734 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: 1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -173.499949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.499949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.499949 (E_RNA) where: Base-Base interactions energy: -89.009 where: short stacking energy: -40.172 Base-Backbone interact. energy: 0.121 local terms energy: -84.611277 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -564.294022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294022 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.609 local terms energy: -159.631259 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -468.958482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.958482 (E_RNA) where: Base-Base interactions energy: -317.184 where: short stacking energy: -125.059 Base-Backbone interact. energy: -2.198 local terms energy: -149.576006 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -463.972437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972437 (E_RNA) where: Base-Base interactions energy: -329.911 where: short stacking energy: -123.573 Base-Backbone interact. energy: -0.305 local terms energy: -133.756287 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -413.569362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.569362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.569362 (E_RNA) where: Base-Base interactions energy: -279.836 where: short stacking energy: -99.885 Base-Backbone interact. energy: 0.219 local terms energy: -133.952890 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -419.625383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.625383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.625383 (E_RNA) where: Base-Base interactions energy: -281.788 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.271 local terms energy: -137.607416 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -377.867208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.867208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.867208 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -103.153 Base-Backbone interact. energy: -1.136 local terms energy: -123.013353 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -31.452 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: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -286.062386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.062386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.062386 (E_RNA) where: Base-Base interactions energy: -176.779 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.109 local terms energy: -109.174491 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -14.530 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -125.766928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.766928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.766928 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -44.236 Base-Backbone interact. energy: 1.491 local terms energy: -77.663496 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -160.080874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.080874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.080874 (E_RNA) where: Base-Base interactions energy: -65.330 where: short stacking energy: -59.508 Base-Backbone interact. energy: -0.103 local terms energy: -95.104739 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -183.987903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.987903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.987903 (E_RNA) where: Base-Base interactions energy: -87.035 where: short stacking energy: -52.247 Base-Backbone interact. energy: -0.847 local terms energy: -96.105664 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -579.934048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934048 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.000 local terms energy: -169.939852 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -457.430633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.430633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.430633 (E_RNA) where: Base-Base interactions energy: -315.086 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.541 local terms energy: -141.803850 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -33.406 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -471.967915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967915 (E_RNA) where: Base-Base interactions energy: -328.268 where: short stacking energy: -123.610 Base-Backbone interact. energy: -1.079 local terms energy: -142.620559 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -33.306 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -429.253366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.253366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.253366 (E_RNA) where: Base-Base interactions energy: -301.172 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.436 local terms energy: -127.645598 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -418.793220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.793220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.793220 (E_RNA) where: Base-Base interactions energy: -282.886 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.713 local terms energy: -135.194264 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -33.011 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: 60 Temperature: 1.150000 Total energy: -375.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.718581 (E_RNA) where: Base-Base interactions energy: -247.168 where: short stacking energy: -113.675 Base-Backbone interact. energy: -0.044 local terms energy: -128.506799 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -269.835243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835243 (E_RNA) where: Base-Base interactions energy: -163.566 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.166 local terms energy: -106.566744 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -151.251116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.251116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.251116 (E_RNA) where: Base-Base interactions energy: -58.538 where: short stacking energy: -43.515 Base-Backbone interact. energy: -0.083 local terms energy: -92.630307 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -9.533 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -212.564660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.564660 (E_RNA) where: Base-Base interactions energy: -114.446 where: short stacking energy: -52.698 Base-Backbone interact. energy: 1.970 local terms energy: -100.089229 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -5.124 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -119.455023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.455023 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.587 local terms energy: -77.387232 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: 5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -568.762080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.762080 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.041 local terms energy: -160.106708 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.523 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -486.262284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.262284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.262284 (E_RNA) where: Base-Base interactions energy: -347.528 where: short stacking energy: -127.312 Base-Backbone interact. energy: 0.440 local terms energy: -139.174056 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -453.066607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.066607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.066607 (E_RNA) where: Base-Base interactions energy: -309.220 where: short stacking energy: -123.113 Base-Backbone interact. energy: -1.356 local terms energy: -143.308421 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -412.955871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.955871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.955871 (E_RNA) where: Base-Base interactions energy: -288.326 where: short stacking energy: -104.657 Base-Backbone interact. energy: -1.630 local terms energy: -122.999470 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -29.149 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -413.206799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.206799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.206799 (E_RNA) where: Base-Base interactions energy: -287.426 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.727 local terms energy: -125.053844 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -32.589 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -379.979674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.979674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.979674 (E_RNA) where: Base-Base interactions energy: -256.143 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.041 local terms energy: -123.795940 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.815 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: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -274.277166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.277166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.277166 (E_RNA) where: Base-Base interactions energy: -177.071 where: short stacking energy: -80.013 Base-Backbone interact. energy: 0.483 local terms energy: -97.689330 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -213.779865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.779865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.779865 (E_RNA) where: Base-Base interactions energy: -123.711 where: short stacking energy: -67.262 Base-Backbone interact. energy: 4.026 local terms energy: -94.192705 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.021 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: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -138.321412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.321412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.321412 (E_RNA) where: Base-Base interactions energy: -47.744 where: short stacking energy: -45.316 Base-Backbone interact. energy: -0.422 local terms energy: -90.497690 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -141.480834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.480834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.480834 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.955 local terms energy: -99.388653 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -565.073390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073390 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.519 local terms energy: -156.784837 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -493.363556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.363556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.363556 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -123.554 Base-Backbone interact. energy: 0.349 local terms energy: -137.916446 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -27.582 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -455.874856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.874856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874856 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -131.491 Base-Backbone interact. energy: -0.306 local terms energy: -138.892307 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -29.383 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: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -415.917384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.917384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.917384 (E_RNA) where: Base-Base interactions energy: -285.112 where: short stacking energy: -114.596 Base-Backbone interact. energy: 0.652 local terms energy: -131.457703 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -402.467615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.467615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467615 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.940 local terms energy: -130.519330 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -405.411749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.411749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.411749 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -100.222 Base-Backbone interact. energy: -0.876 local terms energy: -135.642783 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -272.433270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.433270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.433270 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -73.078 Base-Backbone interact. energy: -1.086 local terms energy: -115.192029 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -213.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.538688 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -70.550 Base-Backbone interact. energy: -0.258 local terms energy: -90.506479 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -17.194 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -129.237562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.237562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.237562 (E_RNA) where: Base-Base interactions energy: -42.753 where: short stacking energy: -20.958 Base-Backbone interact. energy: -0.036 local terms energy: -86.447896 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: 4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -120.534327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.534327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.534327 (E_RNA) where: Base-Base interactions energy: -42.459 where: short stacking energy: -29.932 Base-Backbone interact. energy: 0.633 local terms energy: -78.708696 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: 8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -566.684735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.684735 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.005 local terms energy: -160.680757 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -475.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791393 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.216 local terms energy: -130.036565 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -448.958225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.958225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958225 (E_RNA) where: Base-Base interactions energy: -305.153 where: short stacking energy: -117.853 Base-Backbone interact. energy: 0.018 local terms energy: -144.206707 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -434.602208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.602208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.602208 (E_RNA) where: Base-Base interactions energy: -295.442 where: short stacking energy: -121.634 Base-Backbone interact. energy: 0.305 local terms energy: -139.465167 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -407.832210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.832210 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -117.576 Base-Backbone interact. energy: 1.480 local terms energy: -138.262238 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -19.264 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -407.965701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.965701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.965701 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -105.126 Base-Backbone interact. energy: -0.253 local terms energy: -133.434285 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -295.012195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.012195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.012195 (E_RNA) where: Base-Base interactions energy: -188.887 where: short stacking energy: -75.766 Base-Backbone interact. energy: -0.201 local terms energy: -105.924418 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -257.002714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.002714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.002714 (E_RNA) where: Base-Base interactions energy: -147.185 where: short stacking energy: -64.794 Base-Backbone interact. energy: 1.183 local terms energy: -111.000214 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -7.843 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -158.233539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.233539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.233539 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -30.633 Base-Backbone interact. energy: 0.654 local terms energy: -89.519445 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -4.212 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196146 (E_RNA) where: Base-Base interactions energy: -62.437 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.417 local terms energy: -62.342387 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -571.364369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.364369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.364369 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.246 local terms energy: -160.712622 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.020 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -475.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.615483 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -122.374 Base-Backbone interact. energy: 0.230 local terms energy: -133.957687 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -458.532483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.532483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532483 (E_RNA) where: Base-Base interactions energy: -323.889 where: short stacking energy: -128.478 Base-Backbone interact. energy: -1.348 local terms energy: -133.295205 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -433.277000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.277000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.277000 (E_RNA) where: Base-Base interactions energy: -303.028 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.509 local terms energy: -129.740074 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.400 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -428.539853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.539853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.539853 (E_RNA) where: Base-Base interactions energy: -282.959 where: short stacking energy: -115.631 Base-Backbone interact. energy: -1.026 local terms energy: -144.554768 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -414.782025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.782025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782025 (E_RNA) where: Base-Base interactions energy: -298.349 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.042 local terms energy: -116.390948 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -263.087430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.087430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.087430 (E_RNA) where: Base-Base interactions energy: -156.656 where: short stacking energy: -70.970 Base-Backbone interact. energy: -1.412 local terms energy: -105.020245 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -270.921989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.921989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.921989 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.955 local terms energy: -112.784025 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -19.154 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -138.253176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.253176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.253176 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.089 local terms energy: -86.432410 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -130.152090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.152090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.152090 (E_RNA) where: Base-Base interactions energy: -48.026 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.097 local terms energy: -82.028471 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -573.083258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083258 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.024 local terms energy: -172.266486 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -471.422350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.422350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.422350 (E_RNA) where: Base-Base interactions energy: -333.563 where: short stacking energy: -118.841 Base-Backbone interact. energy: -1.533 local terms energy: -136.325688 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -465.488018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488018 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.804 local terms energy: -132.958731 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -437.874248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.874248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.874248 (E_RNA) where: Base-Base interactions energy: -298.057 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.017 local terms energy: -139.800096 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -35.216 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: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -405.286888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.286888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.286888 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -117.310 Base-Backbone interact. energy: 0.988 local terms energy: -136.453454 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -402.147531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.147531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.147531 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.395 local terms energy: -129.457527 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -272.129939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.129939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.129939 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.346 local terms energy: -108.981335 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -11.516 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -202.195278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.195278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.195278 (E_RNA) where: Base-Base interactions energy: -101.622 where: short stacking energy: -62.894 Base-Backbone interact. energy: -0.362 local terms energy: -100.210883 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -254.631249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.631249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.631249 (E_RNA) where: Base-Base interactions energy: -151.654 where: short stacking energy: -72.960 Base-Backbone interact. energy: 1.840 local terms energy: -104.817557 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -14.332 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -147.365023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.365023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.365023 (E_RNA) where: Base-Base interactions energy: -71.443 where: short stacking energy: -45.267 Base-Backbone interact. energy: -1.011 local terms energy: -74.910922 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -5.335 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -564.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796203 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.334 local terms energy: -161.060378 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.304 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -476.157820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157820 (E_RNA) where: Base-Base interactions energy: -328.733 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.376 local terms energy: -147.048626 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -37.313 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: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -456.750389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.750389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.750389 (E_RNA) where: Base-Base interactions energy: -312.553 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.295 local terms energy: -143.902360 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -32.639 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: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -442.920266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.920266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.920266 (E_RNA) where: Base-Base interactions energy: -304.812 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.397 local terms energy: -137.711142 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -418.270782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.270782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.270782 (E_RNA) where: Base-Base interactions energy: -287.619 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.003 local terms energy: -131.962902 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -403.624048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.624048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.624048 (E_RNA) where: Base-Base interactions energy: -277.849 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.954 local terms energy: -124.821338 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -318.110949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.110949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.110949 (E_RNA) where: Base-Base interactions energy: -190.354 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.205 local terms energy: -127.552557 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -191.372064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.372064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.372064 (E_RNA) where: Base-Base interactions energy: -99.271 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.440 local terms energy: -91.660418 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -0.520 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -258.032776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.032776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.032776 (E_RNA) where: Base-Base interactions energy: -145.955 where: short stacking energy: -76.451 Base-Backbone interact. energy: -0.430 local terms energy: -111.647636 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -134.338375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.338375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.338375 (E_RNA) where: Base-Base interactions energy: -46.773 where: short stacking energy: -40.783 Base-Backbone interact. energy: 0.792 local terms energy: -88.357760 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: 5.764 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -567.369595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369595 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.576 local terms energy: -164.094314 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -472.489523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.489523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.489523 (E_RNA) where: Base-Base interactions energy: -328.147 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.930 local terms energy: -143.902628 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -465.488885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.488885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.488885 (E_RNA) where: Base-Base interactions energy: -323.228 where: short stacking energy: -116.794 Base-Backbone interact. energy: -3.164 local terms energy: -139.096289 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -31.951 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -433.783631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.783631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.783631 (E_RNA) where: Base-Base interactions energy: -294.848 where: short stacking energy: -132.104 Base-Backbone interact. energy: -0.751 local terms energy: -139.301193 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -415.657571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.657571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.657571 (E_RNA) where: Base-Base interactions energy: -297.730 where: short stacking energy: -102.258 Base-Backbone interact. energy: -0.499 local terms energy: -117.428037 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -406.092283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.092283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.092283 (E_RNA) where: Base-Base interactions energy: -277.023 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.640 local terms energy: -128.429886 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -314.654433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.654433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.654433 (E_RNA) where: Base-Base interactions energy: -204.551 where: short stacking energy: -93.131 Base-Backbone interact. energy: -1.679 local terms energy: -108.423970 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -225.723060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.723060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.723060 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.741 local terms energy: -83.580164 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -180.530186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.530186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.530186 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -50.715 Base-Backbone interact. energy: -0.152 local terms energy: -88.999341 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -11.908 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -144.105821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.105821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.105821 (E_RNA) where: Base-Base interactions energy: -59.762 where: short stacking energy: -49.812 Base-Backbone interact. energy: -1.643 local terms energy: -84.494264 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -555.686186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.686186 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.061 local terms energy: -154.516535 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.515 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -466.513957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.513957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513957 (E_RNA) where: Base-Base interactions energy: -337.289 where: short stacking energy: -122.734 Base-Backbone interact. energy: 0.105 local terms energy: -129.911594 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -439.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.329309 (E_RNA) where: Base-Base interactions energy: -314.021 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.166 local terms energy: -125.142556 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -445.263271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.263271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.263271 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.271 local terms energy: -125.221964 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -400.825345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.825345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.825345 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.947 local terms energy: -128.975143 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -409.740300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.740300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.740300 (E_RNA) where: Base-Base interactions energy: -288.001 where: short stacking energy: -119.869 Base-Backbone interact. energy: 0.216 local terms energy: -121.954755 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -280.033492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.033492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.033492 (E_RNA) where: Base-Base interactions energy: -173.121 where: short stacking energy: -76.280 Base-Backbone interact. energy: -1.059 local terms energy: -105.853885 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -209.807359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.807359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.807359 (E_RNA) where: Base-Base interactions energy: -118.235 where: short stacking energy: -49.248 Base-Backbone interact. energy: -1.218 local terms energy: -90.354218 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -6.247 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -152.446230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.446230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.446230 (E_RNA) where: Base-Base interactions energy: -70.503 where: short stacking energy: -52.540 Base-Backbone interact. energy: 4.670 local terms energy: -86.612529 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -139.273847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.273847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.273847 (E_RNA) where: Base-Base interactions energy: -45.527 where: short stacking energy: -43.399 Base-Backbone interact. energy: -0.275 local terms energy: -93.471722 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -1.828 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: 69 Temperature: 0.900000 Total energy: -560.582888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582888 (E_RNA) where: Base-Base interactions energy: -403.690 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.046 local terms energy: -156.847561 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.915 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -472.526294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.526294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.526294 (E_RNA) where: Base-Base interactions energy: -336.828 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.493 local terms energy: -135.204867 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -35.722 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -469.418472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.418472 (E_RNA) where: Base-Base interactions energy: -334.394 where: short stacking energy: -132.897 Base-Backbone interact. energy: 1.479 local terms energy: -136.503839 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -32.354 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: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -419.197479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.197479 (E_RNA) where: Base-Base interactions energy: -286.992 where: short stacking energy: -128.506 Base-Backbone interact. energy: -0.888 local terms energy: -131.317648 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -423.777282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.777282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.777282 (E_RNA) where: Base-Base interactions energy: -293.193 where: short stacking energy: -106.314 Base-Backbone interact. energy: 0.120 local terms energy: -130.703818 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.943 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -398.101074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.101074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.101074 (E_RNA) where: Base-Base interactions energy: -285.992 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.319 local terms energy: -111.790160 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -276.651509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.651509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.651509 (E_RNA) where: Base-Base interactions energy: -185.371 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.384 local terms energy: -90.896887 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -201.966950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.966950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.966950 (E_RNA) where: Base-Base interactions energy: -100.830 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.769 local terms energy: -100.367030 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -143.644691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.644691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.644691 (E_RNA) where: Base-Base interactions energy: -66.459 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.653 local terms energy: -76.532392 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: 7.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -152.816708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.816708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.816708 (E_RNA) where: Base-Base interactions energy: -60.345 where: short stacking energy: -45.565 Base-Backbone interact. energy: -1.792 local terms energy: -90.679683 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -564.001198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001198 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.013 local terms energy: -154.797695 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -462.708716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.708716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.708716 (E_RNA) where: Base-Base interactions energy: -338.249 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.549 local terms energy: -126.546369 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -466.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.402698 (E_RNA) where: Base-Base interactions energy: -329.071 where: short stacking energy: -129.722 Base-Backbone interact. energy: -2.225 local terms energy: -135.106325 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -31.735 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -427.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.389151 (E_RNA) where: Base-Base interactions energy: -283.092 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.583 local terms energy: -143.714096 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -414.748831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.748831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.748831 (E_RNA) where: Base-Base interactions energy: -305.900 where: short stacking energy: -105.462 Base-Backbone interact. energy: -0.192 local terms energy: -108.657655 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -24.032 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -423.397551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.397551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.397551 (E_RNA) where: Base-Base interactions energy: -291.054 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.538 local terms energy: -131.806054 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -32.961 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -266.542172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.542172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.542172 (E_RNA) where: Base-Base interactions energy: -168.402 where: short stacking energy: -66.311 Base-Backbone interact. energy: -0.467 local terms energy: -97.672528 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -221.935244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.935244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.935244 (E_RNA) where: Base-Base interactions energy: -129.108 where: short stacking energy: -65.241 Base-Backbone interact. energy: -0.824 local terms energy: -92.003426 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -142.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.112012 (E_RNA) where: Base-Base interactions energy: -51.292 where: short stacking energy: -51.292 Base-Backbone interact. energy: 1.724 local terms energy: -92.544137 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -123.864703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.864703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.864703 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -39.912 Base-Backbone interact. energy: -0.840 local terms energy: -79.762721 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: 4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -567.190585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190585 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.613760 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -510.665804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.665804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.665804 (E_RNA) where: Base-Base interactions energy: -368.358 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.247 local terms energy: -142.060173 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -452.979395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.979395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979395 (E_RNA) where: Base-Base interactions energy: -309.937 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.048 local terms energy: -142.994591 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -36.069 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -430.071244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.071244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.071244 (E_RNA) where: Base-Base interactions energy: -305.123 where: short stacking energy: -106.711 Base-Backbone interact. energy: 0.407 local terms energy: -125.355259 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -406.134123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.134123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.134123 (E_RNA) where: Base-Base interactions energy: -285.869 where: short stacking energy: -123.839 Base-Backbone interact. energy: -0.433 local terms energy: -121.331202 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -421.510122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.510122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.510122 (E_RNA) where: Base-Base interactions energy: -292.628 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.299 local terms energy: -128.582717 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -283.720257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.720257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.720257 (E_RNA) where: Base-Base interactions energy: -182.121 where: short stacking energy: -80.494 Base-Backbone interact. energy: 1.846 local terms energy: -103.445453 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -17.238 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -234.315802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.315802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.315802 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -62.610 Base-Backbone interact. energy: -0.089 local terms energy: -89.135733 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -139.658383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.658383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.658383 (E_RNA) where: Base-Base interactions energy: -55.609 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.670 local terms energy: -83.379369 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: 7.316 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -126.777526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.777526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.777526 (E_RNA) where: Base-Base interactions energy: -48.108 where: short stacking energy: -42.105 Base-Backbone interact. energy: -0.192 local terms energy: -78.477253 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -561.361650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.361650 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.281 local terms energy: -160.534742 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -501.015390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.015390 (E_RNA) where: Base-Base interactions energy: -346.877 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.336 local terms energy: -153.801906 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -443.700558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.700558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.700558 (E_RNA) where: Base-Base interactions energy: -301.503 where: short stacking energy: -108.076 Base-Backbone interact. energy: -1.018 local terms energy: -141.179162 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -457.127423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.127423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127423 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -136.359 Base-Backbone interact. energy: 0.952 local terms energy: -133.206411 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -38.132 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -432.188824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.188824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.188824 (E_RNA) where: Base-Base interactions energy: -298.939 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.259 local terms energy: -132.990350 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -413.180507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.180507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.180507 (E_RNA) where: Base-Base interactions energy: -286.974 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.514 local terms energy: -125.692976 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -34.465 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -339.293078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293078 (E_RNA) where: Base-Base interactions energy: -230.536 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.754 local terms energy: -108.003035 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -265.339647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.339647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.339647 (E_RNA) where: Base-Base interactions energy: -172.913 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.033 local terms energy: -92.393676 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -133.764499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.764499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.764499 (E_RNA) where: Base-Base interactions energy: -55.088 where: short stacking energy: -45.231 Base-Backbone interact. energy: -0.672 local terms energy: -78.004691 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: 0.097 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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -154.904791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.904791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.904791 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -48.065 Base-Backbone interact. energy: -0.329 local terms energy: -87.411401 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -1.600 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -564.278957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.278957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278957 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.003 local terms energy: -156.021575 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.775 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -484.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822941 (E_RNA) where: Base-Base interactions energy: -338.461 where: short stacking energy: -140.231 Base-Backbone interact. energy: 0.010 local terms energy: -146.372285 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -454.907487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.907487 (E_RNA) where: Base-Base interactions energy: -321.294 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.895 local terms energy: -132.719016 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -25.356 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: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -443.345411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.345411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.345411 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -126.222 Base-Backbone interact. energy: -1.490 local terms energy: -134.822810 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -426.176046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.176046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.176046 (E_RNA) where: Base-Base interactions energy: -302.662 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.656 local terms energy: -122.858744 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.414 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -396.143825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.143825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.143825 (E_RNA) where: Base-Base interactions energy: -275.967 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.337 local terms energy: -120.044560 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -319.168774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.168774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.168774 (E_RNA) where: Base-Base interactions energy: -199.821 where: short stacking energy: -69.893 Base-Backbone interact. energy: -1.223 local terms energy: -118.572702 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -284.874352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.874352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.874352 (E_RNA) where: Base-Base interactions energy: -168.389 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.824 local terms energy: -115.660797 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -18.231 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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -142.652454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.652454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.652454 (E_RNA) where: Base-Base interactions energy: -58.383 where: short stacking energy: -34.125 Base-Backbone interact. energy: -0.576 local terms energy: -83.693195 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -16.172 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -134.681833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.681833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.681833 (E_RNA) where: Base-Base interactions energy: -58.335 where: short stacking energy: -48.046 Base-Backbone interact. energy: -0.677 local terms energy: -75.670574 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -15.365 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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -568.864302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.864302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.864302 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.162 local terms energy: -163.335903 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -492.590623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.590623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.590623 (E_RNA) where: Base-Base interactions energy: -331.436 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.274 local terms energy: -160.880524 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -472.148532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.148532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.148532 (E_RNA) where: Base-Base interactions energy: -341.372 where: short stacking energy: -123.418 Base-Backbone interact. energy: -0.106 local terms energy: -130.670944 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -434.764783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.764783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.764783 (E_RNA) where: Base-Base interactions energy: -305.629 where: short stacking energy: -120.106 Base-Backbone interact. energy: 0.221 local terms energy: -129.356494 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -406.890816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.890816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.890816 (E_RNA) where: Base-Base interactions energy: -272.866 where: short stacking energy: -115.997 Base-Backbone interact. energy: 0.157 local terms energy: -134.181457 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -33.820 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: 74 Temperature: 1.150000 Total energy: -399.621250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.621250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.621250 (E_RNA) where: Base-Base interactions energy: -287.050 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.836 local terms energy: -111.734652 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.070 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: 74 Temperature: 1.200000 Total energy: -336.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.802360 (E_RNA) where: Base-Base interactions energy: -220.377 where: short stacking energy: -81.243 Base-Backbone interact. energy: -1.362 local terms energy: -115.201086 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -260.666925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.666925 (E_RNA) where: Base-Base interactions energy: -160.831 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.195 local terms energy: -101.476938 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -129.809346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.809346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.809346 (E_RNA) where: Base-Base interactions energy: -46.180 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.413 local terms energy: -83.216735 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -135.169961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.169961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.169961 (E_RNA) where: Base-Base interactions energy: -60.107 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.214 local terms energy: -74.849535 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: 3.139 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -567.665502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.665502 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.042 local terms energy: -166.107750 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -494.842855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.842855 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.082 local terms energy: -156.475230 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -42.874 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: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -453.328776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.328776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.328776 (E_RNA) where: Base-Base interactions energy: -323.716 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.512 local terms energy: -129.457052 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -417.913875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.913875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.913875 (E_RNA) where: Base-Base interactions energy: -286.050 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.291 local terms energy: -131.572750 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -433.478825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.478825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.478825 (E_RNA) where: Base-Base interactions energy: -299.828 where: short stacking energy: -107.061 Base-Backbone interact. energy: 0.379 local terms energy: -134.348094 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -13.965 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: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -395.592047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.592047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.592047 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.437 local terms energy: -129.063634 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -29.877 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -349.488244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.488244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.488244 (E_RNA) where: Base-Base interactions energy: -235.380 where: short stacking energy: -90.263 Base-Backbone interact. energy: 0.180 local terms energy: -114.288728 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -224.081877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.081877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.081877 (E_RNA) where: Base-Base interactions energy: -132.889 where: short stacking energy: -69.690 Base-Backbone interact. energy: 1.031 local terms energy: -93.629434 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -131.910685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.910685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.910685 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.875 local terms energy: -87.305560 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: 5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.131399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.131399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.131399 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.436 local terms energy: -85.441381 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: 4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -564.106148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.106148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.106148 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.093 local terms energy: -160.331950 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.099 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -495.761296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.761296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.761296 (E_RNA) where: Base-Base interactions energy: -340.388 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.531 local terms energy: -154.843058 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -462.189093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.189093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.189093 (E_RNA) where: Base-Base interactions energy: -326.887 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.280 local terms energy: -135.022177 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -24.326 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -416.957299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.957299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.957299 (E_RNA) where: Base-Base interactions energy: -277.507 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.545 local terms energy: -138.905855 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -453.155838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.155838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.155838 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.317 local terms energy: -137.839276 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -391.202649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.202649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.202649 (E_RNA) where: Base-Base interactions energy: -270.556 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.436 local terms energy: -120.348648 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -353.658493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.658493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.658493 (E_RNA) where: Base-Base interactions energy: -244.788 where: short stacking energy: -86.447 Base-Backbone interact. energy: 0.359 local terms energy: -109.229660 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -24.397 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -264.461252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.461252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.461252 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.793 local terms energy: -92.081885 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -129.815520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.815520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.815520 (E_RNA) where: Base-Base interactions energy: -46.674 where: short stacking energy: -17.290 Base-Backbone interact. energy: -0.760 local terms energy: -84.528221 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -119.148820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.148820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.148820 (E_RNA) where: Base-Base interactions energy: -43.238 where: short stacking energy: -33.954 Base-Backbone interact. energy: 0.934 local terms energy: -76.844749 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: 4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -569.321364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321364 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.003 local terms energy: -164.324126 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -503.402414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.402414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402414 (E_RNA) where: Base-Base interactions energy: -359.824 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.196 local terms energy: -143.383093 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -471.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.964901 (E_RNA) where: Base-Base interactions energy: -329.790 where: short stacking energy: -120.733 Base-Backbone interact. energy: -1.197 local terms energy: -140.977148 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -38.408 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -427.243848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.243848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.243848 (E_RNA) where: Base-Base interactions energy: -293.595 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.782 local terms energy: -132.866576 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -24.903 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: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -426.120103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.120103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.120103 (E_RNA) where: Base-Base interactions energy: -286.128 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.197 local terms energy: -139.794440 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -371.182441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.182441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182441 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.511 local terms energy: -118.166968 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -23.303 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -351.515810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.515810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.515810 (E_RNA) where: Base-Base interactions energy: -231.452 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.467 local terms energy: -119.597003 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -263.707107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.707107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.707107 (E_RNA) where: Base-Base interactions energy: -165.136 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.240 local terms energy: -98.330710 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -138.598639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.598639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.598639 (E_RNA) where: Base-Base interactions energy: -66.496 where: short stacking energy: -53.236 Base-Backbone interact. energy: 1.037 local terms energy: -73.789260 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.453 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: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -175.702247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.702247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.702247 (E_RNA) where: Base-Base interactions energy: -91.582 where: short stacking energy: -40.459 Base-Backbone interact. energy: -0.797 local terms energy: -83.324150 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -570.708382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708382 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.005 local terms energy: -159.202384 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -511.273570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.273570 (E_RNA) where: Base-Base interactions energy: -358.979 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.911 local terms energy: -151.383780 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -458.889381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.889381 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -125.004 Base-Backbone interact. energy: -1.598 local terms energy: -136.380092 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -35.320 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -436.000025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.000025 (E_RNA) where: Base-Base interactions energy: -307.446 where: short stacking energy: -111.023 Base-Backbone interact. energy: -0.368 local terms energy: -128.186605 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -392.179702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.179702 (E_RNA) where: Base-Base interactions energy: -258.407 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.315 local terms energy: -133.457544 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -398.366679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.366679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.366679 (E_RNA) where: Base-Base interactions energy: -271.293 where: short stacking energy: -111.344 Base-Backbone interact. energy: -1.418 local terms energy: -125.655543 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -29.874 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -331.353835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.353835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.353835 (E_RNA) where: Base-Base interactions energy: -220.739 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.333 local terms energy: -110.281804 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -254.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.041739 (E_RNA) where: Base-Base interactions energy: -145.218 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.324 local terms energy: -108.500027 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -10.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -175.666510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.666510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.666510 (E_RNA) where: Base-Base interactions energy: -85.038 where: short stacking energy: -48.329 Base-Backbone interact. energy: -1.065 local terms energy: -89.563214 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -135.569500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.569500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.569500 (E_RNA) where: Base-Base interactions energy: -49.690 where: short stacking energy: -41.594 Base-Backbone interact. energy: -0.522 local terms energy: -85.357755 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -566.363634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363634 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.001 local terms energy: -168.479561 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -511.286655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.286655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286655 (E_RNA) where: Base-Base interactions energy: -356.315 where: short stacking energy: -137.391 Base-Backbone interact. energy: -1.412 local terms energy: -153.559543 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -471.050205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.050205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.050205 (E_RNA) where: Base-Base interactions energy: -328.714 where: short stacking energy: -125.463 Base-Backbone interact. energy: 0.498 local terms energy: -142.834414 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -451.652337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.652337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.652337 (E_RNA) where: Base-Base interactions energy: -307.357 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.961 local terms energy: -143.333740 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -416.428165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.428165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.428165 (E_RNA) where: Base-Base interactions energy: -285.996 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.991 local terms energy: -129.845107 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -415.813382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.813382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.813382 (E_RNA) where: Base-Base interactions energy: -273.287 where: short stacking energy: -114.915 Base-Backbone interact. energy: 0.771 local terms energy: -143.297855 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -339.420857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.420857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.420857 (E_RNA) where: Base-Base interactions energy: -222.701 where: short stacking energy: -87.272 Base-Backbone interact. energy: -1.521 local terms energy: -115.199222 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -267.919791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.919791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.919791 (E_RNA) where: Base-Base interactions energy: -161.913 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.094 local terms energy: -107.000305 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -178.340053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.340053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.340053 (E_RNA) where: Base-Base interactions energy: -78.059 where: short stacking energy: -35.857 Base-Backbone interact. energy: -1.296 local terms energy: -99.045347 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -147.162470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.162470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.162470 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -33.027 Base-Backbone interact. energy: -0.511 local terms energy: -100.647390 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -572.962134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962134 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.003 local terms energy: -168.130357 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -505.921300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921300 (E_RNA) where: Base-Base interactions energy: -356.056 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.377 local terms energy: -149.488305 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -469.988892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.988892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.988892 (E_RNA) where: Base-Base interactions energy: -343.627 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.138 local terms energy: -126.224134 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -444.676022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.676022 (E_RNA) where: Base-Base interactions energy: -298.676 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.928 local terms energy: -145.072141 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -409.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.561594 (E_RNA) where: Base-Base interactions energy: -276.936 where: short stacking energy: -119.850 Base-Backbone interact. energy: 0.977 local terms energy: -133.601987 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -403.523019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.523019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.523019 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -110.021 Base-Backbone interact. energy: 0.491 local terms energy: -128.027068 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -30.868 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: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -283.096404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.096404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.096404 (E_RNA) where: Base-Base interactions energy: -170.600 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.394 local terms energy: -112.102424 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -18.087 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -360.854397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854397 (E_RNA) where: Base-Base interactions energy: -261.809 where: short stacking energy: -96.809 Base-Backbone interact. energy: -1.543 local terms energy: -97.501585 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -196.839848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.839848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.839848 (E_RNA) where: Base-Base interactions energy: -112.951 where: short stacking energy: -54.918 Base-Backbone interact. energy: -0.300 local terms energy: -83.589126 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -6.653 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -145.174462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.174462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.174462 (E_RNA) where: Base-Base interactions energy: -66.701 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.196 local terms energy: -79.215019 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -570.422113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422113 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.002 local terms energy: -163.394668 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -501.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963071 (E_RNA) where: Base-Base interactions energy: -347.391 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.111 local terms energy: -154.461163 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.167 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -460.921550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.921550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.921550 (E_RNA) where: Base-Base interactions energy: -327.521 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.252 local terms energy: -133.149021 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -34.197 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: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -412.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078576 (E_RNA) where: Base-Base interactions energy: -289.930 where: short stacking energy: -125.280 Base-Backbone interact. energy: -0.966 local terms energy: -121.181671 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -397.496622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496622 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -107.984 Base-Backbone interact. energy: -0.406 local terms energy: -113.612628 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -400.277289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.277289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.277289 (E_RNA) where: Base-Base interactions energy: -273.489 where: short stacking energy: -103.104 Base-Backbone interact. energy: -1.578 local terms energy: -125.210169 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -27.630 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -268.179583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.179583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.179583 (E_RNA) where: Base-Base interactions energy: -164.458 where: short stacking energy: -81.944 Base-Backbone interact. energy: -0.406 local terms energy: -103.778814 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -332.730291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.730291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.730291 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -87.042 Base-Backbone interact. energy: 0.675 local terms energy: -105.729579 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -200.398493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.398493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.398493 (E_RNA) where: Base-Base interactions energy: -102.760 where: short stacking energy: -60.941 Base-Backbone interact. energy: 0.920 local terms energy: -98.924134 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -115.911616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.911616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.911616 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -17.164 Base-Backbone interact. energy: 2.076 local terms energy: -74.012081 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: 6.819 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -570.854708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854708 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.000 local terms energy: -165.820913 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -500.543882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.543882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543882 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.727 local terms energy: -145.748057 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -465.401709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.401709 (E_RNA) where: Base-Base interactions energy: -330.421 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.447 local terms energy: -134.623115 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -422.129136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.129136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.129136 (E_RNA) where: Base-Base interactions energy: -281.707 where: short stacking energy: -119.262 Base-Backbone interact. energy: -0.240 local terms energy: -140.182390 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -18.804 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -425.511985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.511985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.511985 (E_RNA) where: Base-Base interactions energy: -290.040 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.410 local terms energy: -135.882044 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -29.012 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -399.325599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.325599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.325599 (E_RNA) where: Base-Base interactions energy: -277.269 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.291 local terms energy: -121.766350 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -28.779 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -331.650087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.650087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.650087 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -77.837 Base-Backbone interact. energy: -1.349 local terms energy: -105.061361 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -271.009590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.009590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.009590 (E_RNA) where: Base-Base interactions energy: -170.992 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.233 local terms energy: -99.784604 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -13.071 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -140.997276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.997276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.997276 (E_RNA) where: Base-Base interactions energy: -50.958 where: short stacking energy: -49.316 Base-Backbone interact. energy: -1.195 local terms energy: -88.844165 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -16.744 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -146.785947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.785947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.785947 (E_RNA) where: Base-Base interactions energy: -63.352 where: short stacking energy: -33.092 Base-Backbone interact. energy: 0.688 local terms energy: -84.121549 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: 2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -570.317423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317423 (E_RNA) where: Base-Base interactions energy: -408.124 where: short stacking energy: -158.051 Base-Backbone interact. energy: 0.472 local terms energy: -162.665014 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -523.480148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.480148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.480148 (E_RNA) where: Base-Base interactions energy: -381.485 where: short stacking energy: -146.122 Base-Backbone interact. energy: -1.266 local terms energy: -140.729716 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -481.199165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.199165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.199165 (E_RNA) where: Base-Base interactions energy: -332.287 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.554 local terms energy: -148.358345 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.310 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -422.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.596765 (E_RNA) where: Base-Base interactions energy: -300.307 where: short stacking energy: -120.673 Base-Backbone interact. energy: 0.305 local terms energy: -123.001192 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -409.886771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.886771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.886771 (E_RNA) where: Base-Base interactions energy: -275.329 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.420 local terms energy: -134.137385 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -32.064 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -347.516479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.516479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.516479 (E_RNA) where: Base-Base interactions energy: -230.033 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.357 local terms energy: -120.076460 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -337.328890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.328890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.328890 (E_RNA) where: Base-Base interactions energy: -227.904 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.693 local terms energy: -109.521669 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -264.265425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.265425 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.528 local terms energy: -107.952771 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -131.069411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.069411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.069411 (E_RNA) where: Base-Base interactions energy: -47.338 where: short stacking energy: -34.525 Base-Backbone interact. energy: -1.043 local terms energy: -83.115763 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -121.645547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.645547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.645547 (E_RNA) where: Base-Base interactions energy: -46.601 where: short stacking energy: -43.226 Base-Backbone interact. energy: -0.282 local terms energy: -76.412926 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: 2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -570.212793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212793 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.023 local terms energy: -163.495382 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -543.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.643246 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.287 local terms energy: -155.812464 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.725 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: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -438.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.421825 (E_RNA) where: Base-Base interactions energy: -298.564 where: short stacking energy: -110.845 Base-Backbone interact. energy: -0.790 local terms energy: -139.067749 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -465.094464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.094464 (E_RNA) where: Base-Base interactions energy: -322.598 where: short stacking energy: -124.710 Base-Backbone interact. energy: -1.770 local terms energy: -140.726727 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -420.062302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.062302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.062302 (E_RNA) where: Base-Base interactions energy: -283.769 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.593 local terms energy: -135.699475 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -35.173 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: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -342.592200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.592200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.592200 (E_RNA) where: Base-Base interactions energy: -222.499 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.208 local terms energy: -119.884559 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -23.410 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -280.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.799789 (E_RNA) where: Base-Base interactions energy: -180.547 where: short stacking energy: -91.839 Base-Backbone interact. energy: -1.318 local terms energy: -98.934877 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -17.021 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -345.536089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.536089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.536089 (E_RNA) where: Base-Base interactions energy: -229.938 where: short stacking energy: -104.033 Base-Backbone interact. energy: -1.092 local terms energy: -116.994018 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -128.355995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.355995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.355995 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -24.939 Base-Backbone interact. energy: 0.035 local terms energy: -95.687083 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: 3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -137.895215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.895215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.895215 (E_RNA) where: Base-Base interactions energy: -60.037 where: short stacking energy: -27.180 Base-Backbone interact. energy: -1.034 local terms energy: -77.891580 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -573.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430976 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.211 local terms energy: -169.771503 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -536.326481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.326481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.326481 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.208 local terms energy: -142.904742 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -458.874636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.874636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.874636 (E_RNA) where: Base-Base interactions energy: -317.816 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.327 local terms energy: -140.875908 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -421.643352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.643352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.643352 (E_RNA) where: Base-Base interactions energy: -284.795 where: short stacking energy: -122.744 Base-Backbone interact. energy: 1.179 local terms energy: -138.027534 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -444.098949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.098949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.098949 (E_RNA) where: Base-Base interactions energy: -313.586 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.454 local terms energy: -130.059268 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -32.719 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: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -312.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.399983 (E_RNA) where: Base-Base interactions energy: -196.146 where: short stacking energy: -70.340 Base-Backbone interact. energy: -0.172 local terms energy: -116.081213 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -286.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873068 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.602 local terms energy: -110.341553 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -331.919924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.919924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.919924 (E_RNA) where: Base-Base interactions energy: -209.508 where: short stacking energy: -80.413 Base-Backbone interact. energy: 1.620 local terms energy: -124.834818 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -137.035202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035202 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -38.186 Base-Backbone interact. energy: -0.831 local terms energy: -90.994206 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -122.000575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.000575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.000575 (E_RNA) where: Base-Base interactions energy: -43.866 where: short stacking energy: -32.092 Base-Backbone interact. energy: -0.411 local terms energy: -78.312668 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -547.783876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.783876 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.259 local terms energy: -149.657284 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -569.675824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675824 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.012 local terms energy: -163.088067 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -458.433572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.433572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.433572 (E_RNA) where: Base-Base interactions energy: -339.137 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.517 local terms energy: -118.780128 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.968 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -435.745401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.745401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.745401 (E_RNA) where: Base-Base interactions energy: -303.491 where: short stacking energy: -139.855 Base-Backbone interact. energy: -1.470 local terms energy: -130.783779 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -340.554664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.554664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.554664 (E_RNA) where: Base-Base interactions energy: -219.286 where: short stacking energy: -100.350 Base-Backbone interact. energy: 3.151 local terms energy: -124.419697 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -18.307 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -426.297187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.297187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.297187 (E_RNA) where: Base-Base interactions energy: -303.712 where: short stacking energy: -125.069 Base-Backbone interact. energy: -0.438 local terms energy: -122.147528 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -326.689963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689963 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -102.568 Base-Backbone interact. energy: 1.454 local terms energy: -104.125684 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -279.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.845211 (E_RNA) where: Base-Base interactions energy: -169.349 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.343 local terms energy: -110.948486 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -153.349277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.349277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.349277 (E_RNA) where: Base-Base interactions energy: -74.933 where: short stacking energy: -43.685 Base-Backbone interact. energy: 0.185 local terms energy: -78.602102 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: 3.669 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -129.166941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.166941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.166941 (E_RNA) where: Base-Base interactions energy: -34.125 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.331 local terms energy: -94.732774 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -547.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692489 (E_RNA) where: Base-Base interactions energy: -390.651 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.001 local terms energy: -157.040260 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -570.477720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477720 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.003 local terms energy: -164.019885 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -445.778121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.778121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.778121 (E_RNA) where: Base-Base interactions energy: -309.750 where: short stacking energy: -106.108 Base-Backbone interact. energy: 1.106 local terms energy: -137.134037 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -30.344 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -417.886092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.886092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.886092 (E_RNA) where: Base-Base interactions energy: -299.152 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.364 local terms energy: -118.370002 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -361.787439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.787439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.787439 (E_RNA) where: Base-Base interactions energy: -238.163 where: short stacking energy: -96.835 Base-Backbone interact. energy: -3.136 local terms energy: -120.489200 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -417.173340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.173340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.173340 (E_RNA) where: Base-Base interactions energy: -308.393 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.360 local terms energy: -108.420422 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -314.414678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.414678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.414678 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -86.814 Base-Backbone interact. energy: 1.057 local terms energy: -101.478570 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -208.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.656066 (E_RNA) where: Base-Base interactions energy: -108.806 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.293 local terms energy: -99.556139 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -126.886449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.886449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.886449 (E_RNA) where: Base-Base interactions energy: -57.838 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.141 local terms energy: -68.906999 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: 1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -140.897764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.897764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.897764 (E_RNA) where: Base-Base interactions energy: -52.214 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.406 local terms energy: -88.277776 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: 2.134 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -568.315002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.315002 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.004 local terms energy: -157.612804 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.279 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -548.180722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180722 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.007 local terms energy: -150.510661 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -460.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.861098 (E_RNA) where: Base-Base interactions energy: -314.768 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.511 local terms energy: -145.582039 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -32.742 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -413.654775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.654775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.654775 (E_RNA) where: Base-Base interactions energy: -276.050 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.446 local terms energy: -137.158775 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -33.026 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -405.755129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.755129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.755129 (E_RNA) where: Base-Base interactions energy: -278.587 where: short stacking energy: -101.472 Base-Backbone interact. energy: -0.593 local terms energy: -126.574605 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -346.574304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.574304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.574304 (E_RNA) where: Base-Base interactions energy: -234.164 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.234 local terms energy: -112.305696 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -333.029238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029238 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -92.656 Base-Backbone interact. energy: 1.970 local terms energy: -115.304893 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -241.975219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.975219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.975219 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -50.164 Base-Backbone interact. energy: -0.152 local terms energy: -99.488148 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -10.472 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -128.625037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.625037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.625037 (E_RNA) where: Base-Base interactions energy: -48.439 where: short stacking energy: -27.148 Base-Backbone interact. energy: -1.449 local terms energy: -78.736448 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: 11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -121.233353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.233353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.233353 (E_RNA) where: Base-Base interactions energy: -50.607 where: short stacking energy: -33.219 Base-Backbone interact. energy: -1.208 local terms energy: -69.417438 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -566.506544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506544 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.000 local terms energy: -164.946559 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -540.898268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.898268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898268 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.001 local terms energy: -149.258314 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -456.865672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.865672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.865672 (E_RNA) where: Base-Base interactions energy: -319.348 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.692 local terms energy: -136.858340 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -454.971944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.971944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.971944 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.835 local terms energy: -138.133802 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -428.277759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.277759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.277759 (E_RNA) where: Base-Base interactions energy: -285.915 where: short stacking energy: -127.586 Base-Backbone interact. energy: -0.306 local terms energy: -142.057135 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -365.287609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.287609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.287609 (E_RNA) where: Base-Base interactions energy: -252.292 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.589 local terms energy: -112.406733 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -319.127666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.127666 (E_RNA) where: Base-Base interactions energy: -212.591 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.740 local terms energy: -105.796660 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -207.849181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.849181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.849181 (E_RNA) where: Base-Base interactions energy: -107.688 where: short stacking energy: -60.191 Base-Backbone interact. energy: 0.830 local terms energy: -101.334350 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -12.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -150.213567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.213567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.213567 (E_RNA) where: Base-Base interactions energy: -55.646 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.119 local terms energy: -94.448889 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -139.728484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728484 (E_RNA) where: Base-Base interactions energy: -61.108 where: short stacking energy: -36.051 Base-Backbone interact. energy: -0.525 local terms energy: -78.861471 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -556.781656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781656 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.062 local terms energy: -163.438309 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -539.696437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696437 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.108 local terms energy: -142.197116 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -453.138473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.138473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.138473 (E_RNA) where: Base-Base interactions energy: -322.805 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.924 local terms energy: -129.409879 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -441.670225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.670225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.670225 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -103.864 Base-Backbone interact. energy: -1.126 local terms energy: -126.482415 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -427.084257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.084257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084257 (E_RNA) where: Base-Base interactions energy: -313.240 where: short stacking energy: -118.586 Base-Backbone interact. energy: -0.475 local terms energy: -113.368441 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -335.791552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.791552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791552 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.740 local terms energy: -120.519466 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -347.032207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.032207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.032207 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.631 local terms energy: -111.950530 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -184.708184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.708184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.708184 (E_RNA) where: Base-Base interactions energy: -89.506 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.535 local terms energy: -94.667135 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -140.951074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.951074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.951074 (E_RNA) where: Base-Base interactions energy: -48.390 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.477 local terms energy: -92.083973 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -3.178 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.784308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.784308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.784308 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -27.286 Base-Backbone interact. energy: 0.880 local terms energy: -85.549131 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: 8.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -569.146528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146528 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.003 local terms energy: -164.552809 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -535.091035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091035 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.003 local terms energy: -153.886492 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -440.071905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.071905 (E_RNA) where: Base-Base interactions energy: -305.238 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.562 local terms energy: -134.272398 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -443.384222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.384222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.384222 (E_RNA) where: Base-Base interactions energy: -302.165 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.504 local terms energy: -142.055066 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -423.199365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.199365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.199365 (E_RNA) where: Base-Base interactions energy: -299.137 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.224 local terms energy: -123.838809 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -371.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.936710 (E_RNA) where: Base-Base interactions energy: -247.255 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.581 local terms energy: -124.101007 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -21.052 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -337.304700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.304700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.304700 (E_RNA) where: Base-Base interactions energy: -225.944 where: short stacking energy: -105.045 Base-Backbone interact. energy: 0.578 local terms energy: -111.976881 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -180.808747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.808747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.808747 (E_RNA) where: Base-Base interactions energy: -102.447 where: short stacking energy: -56.623 Base-Backbone interact. energy: 2.406 local terms energy: -80.767891 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -135.294851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.294851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.294851 (E_RNA) where: Base-Base interactions energy: -48.848 where: short stacking energy: -38.167 Base-Backbone interact. energy: -0.390 local terms energy: -86.057427 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -6.237 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -140.636880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.636880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.636880 (E_RNA) where: Base-Base interactions energy: -54.252 where: short stacking energy: -41.720 Base-Backbone interact. energy: 0.321 local terms energy: -86.705271 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -562.777888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777888 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.125 local terms energy: -161.615428 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -19.839 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -537.405465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405465 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.131 local terms energy: -147.746484 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -41.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -457.877055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.877055 (E_RNA) where: Base-Base interactions energy: -315.699 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.598 local terms energy: -141.579839 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -438.689158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.689158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.689158 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -114.604 Base-Backbone interact. energy: -0.294 local terms energy: -129.388593 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -430.169397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.169397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.169397 (E_RNA) where: Base-Base interactions energy: -310.689 where: short stacking energy: -117.199 Base-Backbone interact. energy: -0.511 local terms energy: -118.969522 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -356.759273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.759273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.759273 (E_RNA) where: Base-Base interactions energy: -230.811 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.583 local terms energy: -127.314425 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -313.007276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.007276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.007276 (E_RNA) where: Base-Base interactions energy: -210.585 where: short stacking energy: -93.852 Base-Backbone interact. energy: 0.205 local terms energy: -102.627360 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -203.480606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.480606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.480606 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.136 local terms energy: -96.696473 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -10.389 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -131.961206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.961206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.961206 (E_RNA) where: Base-Base interactions energy: -48.083 where: short stacking energy: -33.253 Base-Backbone interact. energy: -1.018 local terms energy: -82.859793 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -121.929825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.929825 (E_RNA) where: Base-Base interactions energy: -46.235 where: short stacking energy: -45.997 Base-Backbone interact. energy: 0.525 local terms energy: -76.219570 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.217 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: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -554.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968489 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.030 local terms energy: -154.361856 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -43.901 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: 93 Temperature: 0.950000 Total energy: -539.573051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.573051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.573051 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.057 local terms energy: -153.826771 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -431.537059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.537059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.537059 (E_RNA) where: Base-Base interactions energy: -294.069 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.983 local terms energy: -136.484640 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -442.911627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.911627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.911627 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.135 local terms energy: -118.235464 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -421.425760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.425760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.425760 (E_RNA) where: Base-Base interactions energy: -287.710 where: short stacking energy: -110.895 Base-Backbone interact. energy: -1.391 local terms energy: -132.358379 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -316.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.729782 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.240 local terms energy: -114.897037 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -355.769206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.769206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.769206 (E_RNA) where: Base-Base interactions energy: -254.911 where: short stacking energy: -99.779 Base-Backbone interact. energy: -1.065 local terms energy: -99.794030 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -214.031056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.031056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.031056 (E_RNA) where: Base-Base interactions energy: -108.472 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.846 local terms energy: -104.720834 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -146.359509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.359509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.359509 (E_RNA) where: Base-Base interactions energy: -63.656 where: short stacking energy: -40.104 Base-Backbone interact. energy: -0.831 local terms energy: -81.872871 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: 2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -130.610925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.610925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.610925 (E_RNA) where: Base-Base interactions energy: -58.116 where: short stacking energy: -35.985 Base-Backbone interact. energy: 1.125 local terms energy: -73.619998 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: 4.803 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: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -563.550824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550824 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.047 local terms energy: -165.470364 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -553.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130397 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.002 local terms energy: -157.708619 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -434.340495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.340495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.340495 (E_RNA) where: Base-Base interactions energy: -302.809 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.397 local terms energy: -131.134601 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -433.996588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.996588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.996588 (E_RNA) where: Base-Base interactions energy: -295.971 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.427 local terms energy: -137.914650 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -415.798304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.798304 (E_RNA) where: Base-Base interactions energy: -300.427 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.040 local terms energy: -115.330411 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -339.216838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.216838 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -90.940 Base-Backbone interact. energy: 0.672 local terms energy: -124.407156 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -359.297351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.297351 (E_RNA) where: Base-Base interactions energy: -242.759 where: short stacking energy: -82.441 Base-Backbone interact. energy: -0.121 local terms energy: -116.417557 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -227.066678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066678 (E_RNA) where: Base-Base interactions energy: -122.026 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.237 local terms energy: -104.804134 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.782 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -147.200784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.200784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.200784 (E_RNA) where: Base-Base interactions energy: -67.472 where: short stacking energy: -40.716 Base-Backbone interact. energy: 0.486 local terms energy: -80.476213 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -123.031135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031135 (E_RNA) where: Base-Base interactions energy: -32.110 where: short stacking energy: -28.828 Base-Backbone interact. energy: -0.443 local terms energy: -91.264033 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: 1.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -573.849078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.849078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849078 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.287 local terms energy: -163.351995 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -554.207354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207354 (E_RNA) where: Base-Base interactions energy: -401.759 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.002 local terms energy: -152.446494 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -48.885 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: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -450.659025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.659025 (E_RNA) where: Base-Base interactions energy: -306.141 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.170 local terms energy: -144.348344 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -427.901277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.901277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.901277 (E_RNA) where: Base-Base interactions energy: -303.495 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.604 local terms energy: -124.228317 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -433.736046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.736046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.736046 (E_RNA) where: Base-Base interactions energy: -292.062 where: short stacking energy: -125.442 Base-Backbone interact. energy: 0.425 local terms energy: -142.098981 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -368.091922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.091922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.091922 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -95.078 Base-Backbone interact. energy: 0.244 local terms energy: -131.528930 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -343.229515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.229515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.229515 (E_RNA) where: Base-Base interactions energy: -233.268 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.647 local terms energy: -109.314097 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -206.470990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.470990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.470990 (E_RNA) where: Base-Base interactions energy: -111.257 where: short stacking energy: -63.247 Base-Backbone interact. energy: 0.018 local terms energy: -95.839265 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -152.172884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.172884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.172884 (E_RNA) where: Base-Base interactions energy: -65.747 where: short stacking energy: -37.920 Base-Backbone interact. energy: 1.374 local terms energy: -87.799395 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -10.980 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: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -134.403367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.403367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.403367 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -38.005 Base-Backbone interact. energy: -1.071 local terms energy: -78.707012 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -555.031735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.031735 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.005 local terms energy: -158.836872 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -562.422447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422447 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.131 local terms energy: -166.742838 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -450.645003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.645003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.645003 (E_RNA) where: Base-Base interactions energy: -323.006 where: short stacking energy: -127.883 Base-Backbone interact. energy: 0.794 local terms energy: -128.433201 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -34.085 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -435.167430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.167430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.167430 (E_RNA) where: Base-Base interactions energy: -300.076 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.245 local terms energy: -135.047394 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -427.076287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.076287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.076287 (E_RNA) where: Base-Base interactions energy: -293.410 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.289 local terms energy: -133.377291 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -360.490808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.490808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.490808 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.648 local terms energy: -117.452761 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -378.517641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.517641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517641 (E_RNA) where: Base-Base interactions energy: -259.377 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.329 local terms energy: -118.812459 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -35.431 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -212.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.718581 (E_RNA) where: Base-Base interactions energy: -103.615 where: short stacking energy: -54.539 Base-Backbone interact. energy: 1.932 local terms energy: -111.143519 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -133.414371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.414371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.414371 (E_RNA) where: Base-Base interactions energy: -49.894 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.137 local terms energy: -83.447275 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -148.285405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.285405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.285405 (E_RNA) where: Base-Base interactions energy: -56.169 where: short stacking energy: -30.775 Base-Backbone interact. energy: -0.261 local terms energy: -91.855202 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -564.439248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439248 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.003 local terms energy: -154.180353 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -559.004744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.004744 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.242 local terms energy: -161.064004 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -461.225830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.225830 (E_RNA) where: Base-Base interactions energy: -319.575 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.837 local terms energy: -141.169195 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -448.977489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.977489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.977489 (E_RNA) where: Base-Base interactions energy: -308.788 where: short stacking energy: -111.948 Base-Backbone interact. energy: 0.592 local terms energy: -141.298598 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -412.202251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.202251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.202251 (E_RNA) where: Base-Base interactions energy: -289.121 where: short stacking energy: -131.745 Base-Backbone interact. energy: 0.098 local terms energy: -123.179779 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -398.373101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.373101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373101 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.566 local terms energy: -132.317074 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -347.684363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.684363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.684363 (E_RNA) where: Base-Base interactions energy: -223.328 where: short stacking energy: -84.673 Base-Backbone interact. energy: -1.849 local terms energy: -122.508059 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -24.861 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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -205.925724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925724 (E_RNA) where: Base-Base interactions energy: -102.544 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.805 local terms energy: -102.577327 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.102 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: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -161.295415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.295415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.295415 (E_RNA) where: Base-Base interactions energy: -63.578 where: short stacking energy: -49.029 Base-Backbone interact. energy: 0.488 local terms energy: -98.204838 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -118.749259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.749259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.749259 (E_RNA) where: Base-Base interactions energy: -33.147 where: short stacking energy: -22.917 Base-Backbone interact. energy: 0.308 local terms energy: -87.051156 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: 9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -563.676025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.676025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.676025 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.003 local terms energy: -165.168242 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -552.561230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.561230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561230 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.594 local terms energy: -155.387560 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -469.581258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.581258 (E_RNA) where: Base-Base interactions energy: -319.948 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.181 local terms energy: -149.892862 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -464.593288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593288 (E_RNA) where: Base-Base interactions energy: -314.444 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.583 local terms energy: -149.566365 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -420.435005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.435005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.435005 (E_RNA) where: Base-Base interactions energy: -304.727 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.111 local terms energy: -115.597214 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -398.972969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.972969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.972969 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -111.324 Base-Backbone interact. energy: 0.041 local terms energy: -118.403483 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -357.350447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.350447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.350447 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -101.797 Base-Backbone interact. energy: -0.965 local terms energy: -115.750511 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -22.485 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: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -195.826820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.826820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.826820 (E_RNA) where: Base-Base interactions energy: -109.996 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.188 local terms energy: -85.643240 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -137.457198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.457198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.457198 (E_RNA) where: Base-Base interactions energy: -50.825 where: short stacking energy: -25.595 Base-Backbone interact. energy: -0.029 local terms energy: -87.366207 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -134.128106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.128106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.128106 (E_RNA) where: Base-Base interactions energy: -53.231 where: short stacking energy: -37.964 Base-Backbone interact. energy: 1.119 local terms energy: -82.016474 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: 4.628 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: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -563.560112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560112 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.008 local terms energy: -162.727808 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.253 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -558.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.232162 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.041 local terms energy: -165.322236 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.969 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: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -455.118981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.118981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.118981 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.433 local terms energy: -129.488710 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -463.734072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.734072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.734072 (E_RNA) where: Base-Base interactions energy: -320.650 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.254 local terms energy: -142.829508 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -431.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.900435 (E_RNA) where: Base-Base interactions energy: -307.709 where: short stacking energy: -114.335 Base-Backbone interact. energy: -1.277 local terms energy: -123.068978 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -391.216809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.216809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216809 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -108.821 Base-Backbone interact. energy: -0.027 local terms energy: -126.496881 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -395.756604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.756604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.756604 (E_RNA) where: Base-Base interactions energy: -270.543 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.714 local terms energy: -124.498910 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -256.801767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.801767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.801767 (E_RNA) where: Base-Base interactions energy: -162.278 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.459 local terms energy: -94.064977 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -132.953148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.953148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.953148 (E_RNA) where: Base-Base interactions energy: -49.255 where: short stacking energy: -37.250 Base-Backbone interact. energy: 3.989 local terms energy: -87.687173 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -147.979479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.979479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.979479 (E_RNA) where: Base-Base interactions energy: -66.872 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.415 local terms energy: -80.691528 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -564.125428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125428 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -154.401 Base-Backbone interact. energy: 0.505 local terms energy: -165.399936 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -27.784 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -567.920416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920416 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.009 local terms energy: -161.622354 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.790 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -477.305272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.305272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.305272 (E_RNA) where: Base-Base interactions energy: -343.304 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.291 local terms energy: -133.710557 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.543 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -463.274586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.274586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274586 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -125.424 Base-Backbone interact. energy: -0.408 local terms energy: -130.272257 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -432.184987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.184987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.184987 (E_RNA) where: Base-Base interactions energy: -304.043 where: short stacking energy: -121.161 Base-Backbone interact. energy: -1.346 local terms energy: -127.910742 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.480 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: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -385.717560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.717560 (E_RNA) where: Base-Base interactions energy: -261.812 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.117 local terms energy: -123.788625 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -30.537 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -379.463600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.463600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.463600 (E_RNA) where: Base-Base interactions energy: -256.378 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.588 local terms energy: -122.497079 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -238.861234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.861234 (E_RNA) where: Base-Base interactions energy: -133.868 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.349 local terms energy: -104.643438 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -134.685599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.685599 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -35.863 Base-Backbone interact. energy: -0.321 local terms energy: -93.411505 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -131.296728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.296728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.296728 (E_RNA) where: Base-Base interactions energy: -46.435 where: short stacking energy: -39.629 Base-Backbone interact. energy: -1.432 local terms energy: -83.429645 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: 2.615 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -561.822574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822574 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.273 local terms energy: -162.642486 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -552.558107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558107 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.006 local terms energy: -163.269812 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.866 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -453.563231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.563231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.563231 (E_RNA) where: Base-Base interactions energy: -325.595 where: short stacking energy: -128.870 Base-Backbone interact. energy: -0.956 local terms energy: -127.956332 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -450.058343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.058343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.058343 (E_RNA) where: Base-Base interactions energy: -316.438 where: short stacking energy: -125.689 Base-Backbone interact. energy: -1.950 local terms energy: -131.670957 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -429.643725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.643725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.643725 (E_RNA) where: Base-Base interactions energy: -317.186 where: short stacking energy: -122.076 Base-Backbone interact. energy: 2.223 local terms energy: -114.681123 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -32.957 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -404.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.678994 (E_RNA) where: Base-Base interactions energy: -280.123 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.088 local terms energy: -124.467532 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.489 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -378.493294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493294 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -107.087 Base-Backbone interact. energy: 0.058 local terms energy: -132.055744 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -23.070 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: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -223.245582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.245582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.245582 (E_RNA) where: Base-Base interactions energy: -113.351 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.373 local terms energy: -109.522327 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -130.118756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.118756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.118756 (E_RNA) where: Base-Base interactions energy: -43.571 where: short stacking energy: -23.165 Base-Backbone interact. energy: -1.723 local terms energy: -84.824594 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -144.784462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.784462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.784462 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -52.078 Base-Backbone interact. energy: -0.888 local terms energy: -72.449561 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -569.761790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761790 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.394 local terms energy: -166.679963 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.852 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: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -548.384014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.384014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384014 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -155.846 Base-Backbone interact. energy: -0.016 local terms energy: -155.691023 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -470.872033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.872033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872033 (E_RNA) where: Base-Base interactions energy: -331.833 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.187 local terms energy: -138.852160 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.827 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: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -439.967980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.967980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.967980 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -115.669 Base-Backbone interact. energy: -1.436 local terms energy: -121.041336 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -29.029 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -410.534047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.534047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.534047 (E_RNA) where: Base-Base interactions energy: -274.794 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.914 local terms energy: -134.825358 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -29.725 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -425.820437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.820437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.820437 (E_RNA) where: Base-Base interactions energy: -293.501 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.257 local terms energy: -132.062361 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -33.007 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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -344.711073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.711073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.711073 (E_RNA) where: Base-Base interactions energy: -233.262 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.366 local terms energy: -111.083423 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -204.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.277781 (E_RNA) where: Base-Base interactions energy: -125.951 where: short stacking energy: -61.680 Base-Backbone interact. energy: -1.232 local terms energy: -77.094813 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: 0.444 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: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -133.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.737081 (E_RNA) where: Base-Base interactions energy: -51.885 where: short stacking energy: -41.698 Base-Backbone interact. energy: -0.260 local terms energy: -81.592523 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -128.544053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.544053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.544053 (E_RNA) where: Base-Base interactions energy: -47.157 where: short stacking energy: -39.163 Base-Backbone interact. energy: -0.693 local terms energy: -81.302569 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: 2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -562.549972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549972 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.006 local terms energy: -151.826868 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -549.445123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.445123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445123 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.005 local terms energy: -149.462456 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -456.169713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.169713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169713 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.522 local terms energy: -133.366102 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -435.396568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.396568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.396568 (E_RNA) where: Base-Base interactions energy: -305.360 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.035 local terms energy: -130.001184 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -35.803 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -411.539335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.539335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.539335 (E_RNA) where: Base-Base interactions energy: -292.941 where: short stacking energy: -110.614 Base-Backbone interact. energy: 0.291 local terms energy: -118.889804 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -25.799 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: 103 Temperature: 1.150000 Total energy: -422.442186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.442186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.442186 (E_RNA) where: Base-Base interactions energy: -296.361 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.047 local terms energy: -126.033849 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -352.517911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.517911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.517911 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -100.070 Base-Backbone interact. energy: -0.354 local terms energy: -107.429512 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -215.857149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.857149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.857149 (E_RNA) where: Base-Base interactions energy: -118.020 where: short stacking energy: -50.946 Base-Backbone interact. energy: -0.838 local terms energy: -96.999309 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -146.504134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.504134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.504134 (E_RNA) where: Base-Base interactions energy: -53.845 where: short stacking energy: -46.876 Base-Backbone interact. energy: -0.247 local terms energy: -92.411823 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -7.522 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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -126.905230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905230 (E_RNA) where: Base-Base interactions energy: -31.265 where: short stacking energy: -29.278 Base-Backbone interact. energy: -0.578 local terms energy: -95.537693 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -552.412468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412468 (E_RNA) where: Base-Base interactions energy: -394.574 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.003 local terms energy: -158.216426 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -556.384581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.384581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384581 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.031 local terms energy: -158.043526 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.558 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -451.579158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.579158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.579158 (E_RNA) where: Base-Base interactions energy: -327.120 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.531 local terms energy: -123.927796 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -31.858 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -416.176917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.176917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.176917 (E_RNA) where: Base-Base interactions energy: -280.834 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.504 local terms energy: -134.839215 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -440.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808079 (E_RNA) where: Base-Base interactions energy: -303.888 where: short stacking energy: -113.113 Base-Backbone interact. energy: -1.674 local terms energy: -135.247018 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -378.636912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636912 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.607 local terms energy: -113.646676 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -28.465 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -341.036873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.036873 (E_RNA) where: Base-Base interactions energy: -230.336 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.455 local terms energy: -110.245757 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -23.757 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -266.169588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.169588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.169588 (E_RNA) where: Base-Base interactions energy: -156.902 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.704 local terms energy: -108.563371 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -136.961240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.961240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.961240 (E_RNA) where: Base-Base interactions energy: -47.555 where: short stacking energy: -37.857 Base-Backbone interact. energy: -0.188 local terms energy: -89.218313 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -9.642 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -131.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.521724 (E_RNA) where: Base-Base interactions energy: -55.137 where: short stacking energy: -29.427 Base-Backbone interact. energy: -1.265 local terms energy: -75.119444 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: 3.618 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -566.788202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788202 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -159.812 Base-Backbone interact. energy: 1.115 local terms energy: -163.965260 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -550.775450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775450 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.003 local terms energy: -156.709247 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -446.699765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.699765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.699765 (E_RNA) where: Base-Base interactions energy: -315.576 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.939 local terms energy: -130.185068 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -443.306250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.306250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.306250 (E_RNA) where: Base-Base interactions energy: -319.618 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.604 local terms energy: -123.084588 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -35.109 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: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -404.440003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.440003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.440003 (E_RNA) where: Base-Base interactions energy: -277.234 where: short stacking energy: -105.478 Base-Backbone interact. energy: -0.884 local terms energy: -126.322099 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -354.436198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.436198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.436198 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.347 local terms energy: -112.024571 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -18.683 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: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -382.309684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.309684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309684 (E_RNA) where: Base-Base interactions energy: -259.866 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.023 local terms energy: -122.420178 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -25.480 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -258.795830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.795830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.795830 (E_RNA) where: Base-Base interactions energy: -153.887 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.502 local terms energy: -104.407398 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -126.761924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.761924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.761924 (E_RNA) where: Base-Base interactions energy: -40.548 where: short stacking energy: -33.739 Base-Backbone interact. energy: 0.202 local terms energy: -86.415639 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -147.537120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.537120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.537120 (E_RNA) where: Base-Base interactions energy: -67.378 where: short stacking energy: -45.688 Base-Backbone interact. energy: -0.950 local terms energy: -79.850765 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -18.492 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: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -568.767196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.767196 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.001 local terms energy: -167.884286 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -558.074314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.074314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074314 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.245 local terms energy: -154.058908 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -460.745408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.745408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.745408 (E_RNA) where: Base-Base interactions energy: -319.422 where: short stacking energy: -122.858 Base-Backbone interact. energy: -0.901 local terms energy: -140.422713 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -418.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.872694 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -108.105 Base-Backbone interact. energy: 0.492 local terms energy: -118.063775 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -25.374 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -427.386047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.386047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.386047 (E_RNA) where: Base-Base interactions energy: -294.402 where: short stacking energy: -115.261 Base-Backbone interact. energy: -0.011 local terms energy: -132.972665 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -353.568299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.568299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.568299 (E_RNA) where: Base-Base interactions energy: -245.395 where: short stacking energy: -106.337 Base-Backbone interact. energy: -1.211 local terms energy: -106.962315 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -252.263773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.263773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.263773 (E_RNA) where: Base-Base interactions energy: -148.662 where: short stacking energy: -68.022 Base-Backbone interact. energy: -0.346 local terms energy: -103.256087 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -9.698 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -358.570765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.570765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.570765 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.415 local terms energy: -115.163842 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -31.548 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -126.547936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.547936 (E_RNA) where: Base-Base interactions energy: -56.586 where: short stacking energy: -35.718 Base-Backbone interact. energy: -0.171 local terms energy: -70.142463 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -11.319 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: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -128.430913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.430913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.430913 (E_RNA) where: Base-Base interactions energy: -61.493 where: short stacking energy: -27.620 Base-Backbone interact. energy: -0.871 local terms energy: -66.066525 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -561.572071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572071 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.006 local terms energy: -157.381589 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -560.170717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170717 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.027 local terms energy: -153.699473 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -471.806725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.806725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.806725 (E_RNA) where: Base-Base interactions energy: -353.764 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.607 local terms energy: -117.435962 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -36.230 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -433.773682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.773682 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -113.099 Base-Backbone interact. energy: 0.112 local terms energy: -128.004253 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -424.574156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.574156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.574156 (E_RNA) where: Base-Base interactions energy: -300.880 where: short stacking energy: -112.199 Base-Backbone interact. energy: -0.618 local terms energy: -123.229643 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -373.814128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.814128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.814128 (E_RNA) where: Base-Base interactions energy: -246.835 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.960 local terms energy: -126.019012 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -274.456813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.456813 (E_RNA) where: Base-Base interactions energy: -167.851 where: short stacking energy: -81.124 Base-Backbone interact. energy: -0.808 local terms energy: -105.797653 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -330.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.845754 (E_RNA) where: Base-Base interactions energy: -219.648 where: short stacking energy: -81.369 Base-Backbone interact. energy: -0.320 local terms energy: -110.877641 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -136.718984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.718984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.718984 (E_RNA) where: Base-Base interactions energy: -37.296 where: short stacking energy: -32.219 Base-Backbone interact. energy: -0.321 local terms energy: -99.101535 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -140.159770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.159770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.159770 (E_RNA) where: Base-Base interactions energy: -61.484 where: short stacking energy: -35.766 Base-Backbone interact. energy: 0.230 local terms energy: -79.461098 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -568.396723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.396723 (E_RNA) where: Base-Base interactions energy: -400.175 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.002 local terms energy: -168.220187 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.617 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: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -567.113933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.113933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113933 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.122 local terms energy: -162.380378 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -481.787902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.787902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.787902 (E_RNA) where: Base-Base interactions energy: -338.800 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.366 local terms energy: -142.621794 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -38.770 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -435.881215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.881215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.881215 (E_RNA) where: Base-Base interactions energy: -296.533 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.665 local terms energy: -138.682897 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -31.776 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: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -369.106277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.106277 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -104.983 Base-Backbone interact. energy: 0.281 local terms energy: -128.719588 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -427.298891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.298891 (E_RNA) where: Base-Base interactions energy: -301.987 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.350 local terms energy: -124.961975 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -342.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.346089 (E_RNA) where: Base-Base interactions energy: -215.673 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.250 local terms energy: -126.423723 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -254.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.123965 (E_RNA) where: Base-Base interactions energy: -161.697 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.427 local terms energy: -92.685551 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: 0.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -134.126238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.126238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.126238 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -37.075 Base-Backbone interact. energy: -0.440 local terms energy: -81.236825 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -17.899 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -134.865320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.865320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.865320 (E_RNA) where: Base-Base interactions energy: -45.043 where: short stacking energy: -39.118 Base-Backbone interact. energy: -0.465 local terms energy: -89.357596 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -565.172355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172355 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.439 local terms energy: -159.415771 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -552.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836889 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.002 local terms energy: -150.722491 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -476.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.547757 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -125.574 Base-Backbone interact. energy: -0.063 local terms energy: -136.231691 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -439.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.118653 (E_RNA) where: Base-Base interactions energy: -308.654 where: short stacking energy: -112.657 Base-Backbone interact. energy: -1.555 local terms energy: -128.909353 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -373.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.600752 (E_RNA) where: Base-Base interactions energy: -252.323 where: short stacking energy: -92.574 Base-Backbone interact. energy: -1.243 local terms energy: -120.034468 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -397.394258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.394258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394258 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.577 local terms energy: -132.508492 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -26.863 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: 109 Temperature: 1.200000 Total energy: -304.539183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.539183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.539183 (E_RNA) where: Base-Base interactions energy: -185.487 where: short stacking energy: -87.588 Base-Backbone interact. energy: -0.352 local terms energy: -118.700348 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -231.612692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612692 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.273 local terms energy: -104.628417 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -12.245 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -144.253489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.253489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.253489 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.677 local terms energy: -72.853694 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: 4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -128.334709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.334709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.334709 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -34.219 Base-Backbone interact. energy: -1.683 local terms energy: -73.697682 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: 7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -566.636142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636142 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.004 local terms energy: -159.097723 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -554.269845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269845 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.002 local terms energy: -160.156666 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -472.242369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.242369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.242369 (E_RNA) where: Base-Base interactions energy: -336.243 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.370 local terms energy: -135.629176 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -444.676588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.676588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.676588 (E_RNA) where: Base-Base interactions energy: -309.824 where: short stacking energy: -115.366 Base-Backbone interact. energy: -1.063 local terms energy: -133.789364 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -422.329936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.329936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.329936 (E_RNA) where: Base-Base interactions energy: -293.341 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.471 local terms energy: -128.517870 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -385.023781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.023781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.023781 (E_RNA) where: Base-Base interactions energy: -253.387 where: short stacking energy: -96.030 Base-Backbone interact. energy: 1.340 local terms energy: -134.223902 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -303.424076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.424076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.424076 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -87.139 Base-Backbone interact. energy: -0.108 local terms energy: -108.893735 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -202.771137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.771137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.771137 (E_RNA) where: Base-Base interactions energy: -102.235 where: short stacking energy: -64.968 Base-Backbone interact. energy: 0.007 local terms energy: -100.543460 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -148.833414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.833414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.833414 (E_RNA) where: Base-Base interactions energy: -73.189 where: short stacking energy: -35.561 Base-Backbone interact. energy: 0.103 local terms energy: -75.747670 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -120.127903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.127903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.127903 (E_RNA) where: Base-Base interactions energy: -29.974 where: short stacking energy: -28.118 Base-Backbone interact. energy: 0.087 local terms energy: -90.240419 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: 9.806 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: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -572.471244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471244 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.002 local terms energy: -160.701519 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -547.770799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.770799 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.004 local terms energy: -153.636193 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -466.001030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001030 (E_RNA) where: Base-Base interactions energy: -324.687 where: short stacking energy: -122.684 Base-Backbone interact. energy: -0.878 local terms energy: -140.436172 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -423.409439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.409439 (E_RNA) where: Base-Base interactions energy: -300.138 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.456 local terms energy: -122.815105 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -446.200081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.200081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.200081 (E_RNA) where: Base-Base interactions energy: -317.400 where: short stacking energy: -118.156 Base-Backbone interact. energy: -1.450 local terms energy: -127.349568 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -34.131 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: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -377.251208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.251208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.251208 (E_RNA) where: Base-Base interactions energy: -252.327 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.659 local terms energy: -124.665823 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -328.816259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.816259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.816259 (E_RNA) where: Base-Base interactions energy: -209.320 where: short stacking energy: -92.920 Base-Backbone interact. energy: 2.745 local terms energy: -122.240599 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -25.420 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: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -220.344464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.344464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.344464 (E_RNA) where: Base-Base interactions energy: -110.844 where: short stacking energy: -62.377 Base-Backbone interact. energy: -1.943 local terms energy: -107.556892 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -153.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.051929 (E_RNA) where: Base-Base interactions energy: -68.159 where: short stacking energy: -41.879 Base-Backbone interact. energy: -0.549 local terms energy: -84.343563 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -125.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.016497 (E_RNA) where: Base-Base interactions energy: -54.770 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.763 local terms energy: -69.624460 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -0.275 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -576.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876223 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.003 local terms energy: -160.125570 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.437 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: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -563.955429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955429 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.002 local terms energy: -159.890102 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.550 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -447.342399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.342399 (E_RNA) where: Base-Base interactions energy: -306.238 where: short stacking energy: -120.800 Base-Backbone interact. energy: -0.956 local terms energy: -140.148309 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -457.573077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.573077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.573077 (E_RNA) where: Base-Base interactions energy: -318.469 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.268 local terms energy: -138.835528 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -378.977161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977161 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.064 local terms energy: -122.865917 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -406.338254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338254 (E_RNA) where: Base-Base interactions energy: -275.822 where: short stacking energy: -109.806 Base-Backbone interact. energy: -0.816 local terms energy: -129.699959 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -333.743172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.743172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.743172 (E_RNA) where: Base-Base interactions energy: -215.317 where: short stacking energy: -95.154 Base-Backbone interact. energy: 0.169 local terms energy: -118.595560 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -224.698282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.698282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.698282 (E_RNA) where: Base-Base interactions energy: -122.482 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.312 local terms energy: -101.904104 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -17.041 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -147.453238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.453238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.453238 (E_RNA) where: Base-Base interactions energy: -68.498 where: short stacking energy: -48.523 Base-Backbone interact. energy: -1.011 local terms energy: -78.211754 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -128.257201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.257201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.257201 (E_RNA) where: Base-Base interactions energy: -47.076 where: short stacking energy: -26.939 Base-Backbone interact. energy: -0.543 local terms energy: -80.637808 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: 10.772 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -564.933527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933527 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.122 local terms energy: -159.930433 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -561.499567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.499567 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.239 local terms energy: -158.501514 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -445.633499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.633499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.633499 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.693 local terms energy: -134.558891 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -447.389970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.389970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389970 (E_RNA) where: Base-Base interactions energy: -318.248 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.200 local terms energy: -128.942329 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -398.550538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.550538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.550538 (E_RNA) where: Base-Base interactions energy: -277.999 where: short stacking energy: -109.239 Base-Backbone interact. energy: 0.683 local terms energy: -121.235429 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -25.180 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -390.050666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.050666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.050666 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -105.654 Base-Backbone interact. energy: 0.086 local terms energy: -116.737125 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -323.402868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.402868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.402868 (E_RNA) where: Base-Base interactions energy: -210.151 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.033 local terms energy: -113.219085 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -25.259 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -143.713012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.713012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.713012 (E_RNA) where: Base-Base interactions energy: -53.242 where: short stacking energy: -36.611 Base-Backbone interact. energy: 0.087 local terms energy: -90.557553 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.703 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: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -210.107254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.107254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.107254 (E_RNA) where: Base-Base interactions energy: -100.234 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.840 local terms energy: -111.604037 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -122.968155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.968155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.968155 (E_RNA) where: Base-Base interactions energy: -48.010 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.690 local terms energy: -74.884032 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.972 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: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -570.782749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782749 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.001 local terms energy: -163.653399 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -557.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129933 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.001 local terms energy: -153.888756 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -458.816535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.816535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.816535 (E_RNA) where: Base-Base interactions energy: -326.146 where: short stacking energy: -129.963 Base-Backbone interact. energy: 0.293 local terms energy: -132.963768 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -451.741827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.741827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.741827 (E_RNA) where: Base-Base interactions energy: -304.978 where: short stacking energy: -114.893 Base-Backbone interact. energy: -1.176 local terms energy: -145.587406 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -410.653295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.653295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.653295 (E_RNA) where: Base-Base interactions energy: -283.016 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.255 local terms energy: -127.382038 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -26.267 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -375.573336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573336 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.884 local terms energy: -115.806896 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -348.336075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.336075 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -100.747 Base-Backbone interact. energy: -1.242 local terms energy: -114.099499 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -145.743788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.743788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.743788 (E_RNA) where: Base-Base interactions energy: -50.618 where: short stacking energy: -40.467 Base-Backbone interact. energy: 0.547 local terms energy: -95.672251 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -137.816432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.816432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.816432 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -44.485 Base-Backbone interact. energy: 4.018 local terms energy: -81.762067 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -193.625862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.625862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.625862 (E_RNA) where: Base-Base interactions energy: -113.066 where: short stacking energy: -63.020 Base-Backbone interact. energy: 2.530 local terms energy: -83.090075 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -564.906261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906261 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.008 local terms energy: -155.277906 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.451 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -560.061544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061544 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.001 local terms energy: -165.085619 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.348 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: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -461.849975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.849975 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.462 local terms energy: -125.679958 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -438.844133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.844133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.844133 (E_RNA) where: Base-Base interactions energy: -292.423 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.367 local terms energy: -146.054164 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.487 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: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -413.592042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.592042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592042 (E_RNA) where: Base-Base interactions energy: -278.146 where: short stacking energy: -105.490 Base-Backbone interact. energy: 1.763 local terms energy: -137.209214 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -30.155 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: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -362.001963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.001963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.001963 (E_RNA) where: Base-Base interactions energy: -249.134 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.176 local terms energy: -114.351796 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -352.591493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.591493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.591493 (E_RNA) where: Base-Base interactions energy: -231.850 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.039 local terms energy: -120.702742 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -28.077 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: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -139.638180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.638180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.638180 (E_RNA) where: Base-Base interactions energy: -60.082 where: short stacking energy: -53.140 Base-Backbone interact. energy: -0.076 local terms energy: -80.591653 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -139.726194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.726194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.726194 (E_RNA) where: Base-Base interactions energy: -46.541 where: short stacking energy: -42.742 Base-Backbone interact. energy: -0.241 local terms energy: -92.944881 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -172.676381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.676381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.676381 (E_RNA) where: Base-Base interactions energy: -79.018 where: short stacking energy: -53.650 Base-Backbone interact. energy: 0.277 local terms energy: -93.935267 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -573.504972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504972 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.015 local terms energy: -167.613147 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -551.323809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323809 (E_RNA) where: Base-Base interactions energy: -399.062 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.003 local terms energy: -152.259050 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -467.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.471474 (E_RNA) where: Base-Base interactions energy: -333.625 where: short stacking energy: -133.504 Base-Backbone interact. energy: -0.344 local terms energy: -133.685821 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -448.973032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.973032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.973032 (E_RNA) where: Base-Base interactions energy: -320.792 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.881 local terms energy: -127.299629 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -416.891717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.891717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.891717 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -102.526 Base-Backbone interact. energy: -1.504 local terms energy: -114.039396 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -423.985569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.985569 (E_RNA) where: Base-Base interactions energy: -293.418 where: short stacking energy: -122.720 Base-Backbone interact. energy: -0.122 local terms energy: -130.445357 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -379.295445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.295445 (E_RNA) where: Base-Base interactions energy: -258.072 where: short stacking energy: -96.933 Base-Backbone interact. energy: -0.140 local terms energy: -121.083712 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -141.164133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.164133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.164133 (E_RNA) where: Base-Base interactions energy: -55.543 where: short stacking energy: -39.390 Base-Backbone interact. energy: -1.032 local terms energy: -84.589301 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -212.688977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.688977 (E_RNA) where: Base-Base interactions energy: -112.154 where: short stacking energy: -60.751 Base-Backbone interact. energy: 1.207 local terms energy: -101.742401 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -123.965897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.965897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.965897 (E_RNA) where: Base-Base interactions energy: -47.010 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.194 local terms energy: -79.138745 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: 6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -571.516540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.516540 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.241 local terms energy: -158.401657 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -549.711027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.711027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711027 (E_RNA) where: Base-Base interactions energy: -391.068 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.297 local terms energy: -158.346298 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -495.207506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.207506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207506 (E_RNA) where: Base-Base interactions energy: -338.617 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.096 local terms energy: -156.494245 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -41.245 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -439.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.576412 (E_RNA) where: Base-Base interactions energy: -294.783 where: short stacking energy: -121.218 Base-Backbone interact. energy: 0.076 local terms energy: -144.869866 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.222 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -399.776919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.776919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.776919 (E_RNA) where: Base-Base interactions energy: -271.278 where: short stacking energy: -110.881 Base-Backbone interact. energy: -1.274 local terms energy: -127.225154 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -422.207778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.207778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.207778 (E_RNA) where: Base-Base interactions energy: -291.370 where: short stacking energy: -114.905 Base-Backbone interact. energy: 0.250 local terms energy: -131.088604 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -36.319 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -384.757122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757122 (E_RNA) where: Base-Base interactions energy: -278.180 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.851 local terms energy: -105.726375 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.441 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: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -222.658685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.658685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.658685 (E_RNA) where: Base-Base interactions energy: -114.910 where: short stacking energy: -61.928 Base-Backbone interact. energy: -0.494 local terms energy: -107.254617 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -9.843 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: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -167.631049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.631049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.631049 (E_RNA) where: Base-Base interactions energy: -91.315 where: short stacking energy: -46.872 Base-Backbone interact. energy: 3.001 local terms energy: -79.316264 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -145.763613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.763613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.763613 (E_RNA) where: Base-Base interactions energy: -66.043 where: short stacking energy: -38.539 Base-Backbone interact. energy: -1.719 local terms energy: -78.892601 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: 4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -567.423658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.423658 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.044 local terms energy: -161.937582 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -51.922 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -550.735225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735225 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.001 local terms energy: -149.698093 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -454.966483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.966483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966483 (E_RNA) where: Base-Base interactions energy: -305.016 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.705 local terms energy: -149.246375 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -38.128 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: 118 Temperature: 1.050000 Total energy: -483.292036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.292036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.292036 (E_RNA) where: Base-Base interactions energy: -341.045 where: short stacking energy: -133.618 Base-Backbone interact. energy: -0.067 local terms energy: -142.180454 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -394.188295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.188295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.188295 (E_RNA) where: Base-Base interactions energy: -259.042 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.177 local terms energy: -134.969481 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -408.463408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.463408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.463408 (E_RNA) where: Base-Base interactions energy: -276.474 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.534 local terms energy: -131.455048 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -387.116879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.116879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.116879 (E_RNA) where: Base-Base interactions energy: -263.066 where: short stacking energy: -101.343 Base-Backbone interact. energy: -0.331 local terms energy: -124.397968 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -217.416618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.416618 (E_RNA) where: Base-Base interactions energy: -119.307 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.193 local terms energy: -97.917399 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -161.793379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.793379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.793379 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.435 local terms energy: -99.648649 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -140.706482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.706482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.706482 (E_RNA) where: Base-Base interactions energy: -54.347 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.514 local terms energy: -85.845511 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.040785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040785 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.005 local terms energy: -161.753878 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -559.263575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.263575 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.161 local terms energy: -153.710970 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -442.552160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.552160 (E_RNA) where: Base-Base interactions energy: -300.949 where: short stacking energy: -118.230 Base-Backbone interact. energy: 2.120 local terms energy: -143.723434 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -486.228448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.228448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228448 (E_RNA) where: Base-Base interactions energy: -348.869 where: short stacking energy: -137.694 Base-Backbone interact. energy: -0.312 local terms energy: -137.047662 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -411.846736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.846736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.846736 (E_RNA) where: Base-Base interactions energy: -279.123 where: short stacking energy: -120.728 Base-Backbone interact. energy: -1.075 local terms energy: -131.648146 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -401.053650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.053650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.053650 (E_RNA) where: Base-Base interactions energy: -276.109 where: short stacking energy: -115.987 Base-Backbone interact. energy: 1.283 local terms energy: -126.253023 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -409.256039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.256039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256039 (E_RNA) where: Base-Base interactions energy: -277.603 where: short stacking energy: -107.788 Base-Backbone interact. energy: 0.432 local terms energy: -132.085033 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -208.020435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.020435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.020435 (E_RNA) where: Base-Base interactions energy: -109.342 where: short stacking energy: -54.273 Base-Backbone interact. energy: -0.768 local terms energy: -97.910651 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -132.313619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.313619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.313619 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -24.363 Base-Backbone interact. energy: -0.596 local terms energy: -88.974924 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: 1.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -139.923312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.923312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.923312 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -50.843 Base-Backbone interact. energy: -0.228 local terms energy: -81.390108 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -570.058712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.058712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058712 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.039 local terms energy: -165.520319 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -28.397 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -555.542618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.542618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542618 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.016 local terms energy: -157.761559 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -518.686938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.686938 (E_RNA) where: Base-Base interactions energy: -369.685 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.360 local terms energy: -150.335670 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -436.935889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.935889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.935889 (E_RNA) where: Base-Base interactions energy: -296.597 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.909 local terms energy: -139.429376 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.338 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: 120 Temperature: 1.100000 Total energy: -417.017481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.017481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.017481 (E_RNA) where: Base-Base interactions energy: -286.318 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.459 local terms energy: -130.239639 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -395.278655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.278655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.278655 (E_RNA) where: Base-Base interactions energy: -281.841 where: short stacking energy: -115.784 Base-Backbone interact. energy: -0.251 local terms energy: -113.186726 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -32.848 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -402.443851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.443851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.443851 (E_RNA) where: Base-Base interactions energy: -287.413 where: short stacking energy: -108.085 Base-Backbone interact. energy: 0.204 local terms energy: -115.234452 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -219.502050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.502050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.502050 (E_RNA) where: Base-Base interactions energy: -119.928 where: short stacking energy: -68.548 Base-Backbone interact. energy: 1.339 local terms energy: -100.913569 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -136.115129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.115129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.115129 (E_RNA) where: Base-Base interactions energy: -52.106 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.546 local terms energy: -83.463260 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: 5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -148.690261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.690261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.690261 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -56.845 Base-Backbone interact. energy: -0.220 local terms energy: -90.373298 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -577.124495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.124495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124495 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.009 local terms energy: -169.788759 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -548.816656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.816656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816656 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.001 local terms energy: -152.799964 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -46.217 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: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -550.265769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.265769 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.009 local terms energy: -157.555555 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -434.620061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.620061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.620061 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.258 local terms energy: -132.184345 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -423.368961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.368961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.368961 (E_RNA) where: Base-Base interactions energy: -290.692 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.202 local terms energy: -132.474877 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -31.735 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: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -420.536010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.536010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.536010 (E_RNA) where: Base-Base interactions energy: -292.887 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.481 local terms energy: -127.168287 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -384.648733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.648733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.648733 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.771 local terms energy: -127.199372 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -205.093291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.093291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.093291 (E_RNA) where: Base-Base interactions energy: -108.559 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.320 local terms energy: -96.215117 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -130.265700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.265700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.265700 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -19.916 Base-Backbone interact. energy: -0.623 local terms energy: -73.680771 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: 12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -133.916168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.916168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.916168 (E_RNA) where: Base-Base interactions energy: -57.389 where: short stacking energy: -39.241 Base-Backbone interact. energy: -0.650 local terms energy: -75.878002 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -568.064624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.064624 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.029 local terms energy: -154.876534 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -48.430 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: 122 Temperature: 0.950000 Total energy: -563.516149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.516149 (E_RNA) where: Base-Base interactions energy: -397.105 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.336 local terms energy: -167.974966 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.216 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: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -542.914931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.914931 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.256 local terms energy: -145.962444 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -429.761035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.761035 (E_RNA) where: Base-Base interactions energy: -301.371 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.101 local terms energy: -128.289781 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -428.559298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.559298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.559298 (E_RNA) where: Base-Base interactions energy: -302.941 where: short stacking energy: -104.377 Base-Backbone interact. energy: -0.174 local terms energy: -125.444927 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -394.961082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.961082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.961082 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.480 local terms energy: -128.705422 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -422.803993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.803993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.803993 (E_RNA) where: Base-Base interactions energy: -308.624 where: short stacking energy: -115.790 Base-Backbone interact. energy: 1.710 local terms energy: -115.889599 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -192.158701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.158701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.158701 (E_RNA) where: Base-Base interactions energy: -104.581 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.646 local terms energy: -86.931898 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -131.226234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.226234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.226234 (E_RNA) where: Base-Base interactions energy: -39.028 where: short stacking energy: -26.865 Base-Backbone interact. energy: -0.210 local terms energy: -91.988087 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -139.024883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.024883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.024883 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -26.026 Base-Backbone interact. energy: -1.807 local terms energy: -73.456012 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -569.427630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.427630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427630 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.241 local terms energy: -167.082446 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.653 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -560.895327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.895327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895327 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.400 local terms energy: -159.418578 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -545.692429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.692429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692429 (E_RNA) where: Base-Base interactions energy: -404.070 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.006 local terms energy: -141.617045 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -48.199 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -460.681823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.681823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.681823 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.829 local terms energy: -137.084659 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -418.239716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.239716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.239716 (E_RNA) where: Base-Base interactions energy: -284.113 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.629 local terms energy: -133.497196 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -32.679 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: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -402.377913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.377913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.377913 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.334 local terms energy: -125.453527 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -367.035701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.035701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.035701 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -89.131 Base-Backbone interact. energy: 0.087 local terms energy: -106.498646 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -234.024965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.024965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.024965 (E_RNA) where: Base-Base interactions energy: -120.306 where: short stacking energy: -68.244 Base-Backbone interact. energy: -0.727 local terms energy: -112.991596 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -130.511899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511899 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -37.672 Base-Backbone interact. energy: 0.808 local terms energy: -91.607721 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: 3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -146.182733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.182733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.182733 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -27.703 Base-Backbone interact. energy: 2.358 local terms energy: -84.838325 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: 6.824 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: 124 Temperature: 0.900000 Total energy: -570.412639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.412639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412639 (E_RNA) where: Base-Base interactions energy: -403.372 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.005 local terms energy: -167.198425 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.540 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: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -561.328106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328106 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.008 local terms energy: -157.428892 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -18.834 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -476.422625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.422625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.422625 (E_RNA) where: Base-Base interactions energy: -333.412 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.533 local terms energy: -142.477467 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.288 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: 124 Temperature: 1.050000 Total energy: -530.718132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.718132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718132 (E_RNA) where: Base-Base interactions energy: -389.195 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.086 local terms energy: -141.436468 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -431.964530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.964530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.964530 (E_RNA) where: Base-Base interactions energy: -297.487 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.586 local terms energy: -133.892288 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -394.862288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.862288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.862288 (E_RNA) where: Base-Base interactions energy: -260.531 where: short stacking energy: -103.509 Base-Backbone interact. energy: -1.294 local terms energy: -133.037379 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -350.185199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.185199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.185199 (E_RNA) where: Base-Base interactions energy: -232.764 where: short stacking energy: -87.015 Base-Backbone interact. energy: -1.593 local terms energy: -115.828395 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -210.693508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.693508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.693508 (E_RNA) where: Base-Base interactions energy: -127.904 where: short stacking energy: -65.935 Base-Backbone interact. energy: 0.298 local terms energy: -83.087431 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -8.202 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -135.639657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.639657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.639657 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -41.995 Base-Backbone interact. energy: 0.074 local terms energy: -87.055643 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -135.286063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.286063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.286063 (E_RNA) where: Base-Base interactions energy: -58.402 where: short stacking energy: -36.185 Base-Backbone interact. energy: -0.054 local terms energy: -76.830667 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: 3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -569.822498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822498 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -167.227 Base-Backbone interact. energy: 0.072 local terms energy: -157.678936 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -564.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.778528 (E_RNA) where: Base-Base interactions energy: -396.675 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.041 local terms energy: -168.062196 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -469.171254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.171254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.171254 (E_RNA) where: Base-Base interactions energy: -323.499 where: short stacking energy: -121.517 Base-Backbone interact. energy: 0.326 local terms energy: -145.998467 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -38.136 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -538.725067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.725067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.725067 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.008 local terms energy: -146.084933 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.645 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -426.310963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.310963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.310963 (E_RNA) where: Base-Base interactions energy: -295.792 where: short stacking energy: -115.770 Base-Backbone interact. energy: -1.314 local terms energy: -129.205239 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -404.381404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.381404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.381404 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.738 local terms energy: -143.131380 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -352.172627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.172627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.172627 (E_RNA) where: Base-Base interactions energy: -237.860 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.307 local terms energy: -114.043036 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -211.879188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.879188 (E_RNA) where: Base-Base interactions energy: -126.326 where: short stacking energy: -57.105 Base-Backbone interact. energy: 2.396 local terms energy: -88.924590 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -137.770117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.770117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.770117 (E_RNA) where: Base-Base interactions energy: -57.381 where: short stacking energy: -42.410 Base-Backbone interact. energy: 1.259 local terms energy: -81.647682 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -2.183 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -135.802440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.802440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.802440 (E_RNA) where: Base-Base interactions energy: -50.266 where: short stacking energy: -38.123 Base-Backbone interact. energy: -0.821 local terms energy: -84.716343 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: 2.833 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -568.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831459 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.618 local terms energy: -167.421505 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -560.548346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548346 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.577 local terms energy: -160.203762 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.722 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -542.122216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.122216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.122216 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.192 local terms energy: -152.106303 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -45.007 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -444.662339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.662339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.662339 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.425 local terms energy: -123.083054 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -429.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.617558 (E_RNA) where: Base-Base interactions energy: -295.154 where: short stacking energy: -124.954 Base-Backbone interact. energy: -1.328 local terms energy: -133.135594 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -34.619 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -432.698913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.698913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.698913 (E_RNA) where: Base-Base interactions energy: -304.179 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.978 local terms energy: -127.541777 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -358.909458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.909458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909458 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -90.638 Base-Backbone interact. energy: 0.484 local terms energy: -120.783705 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -219.905592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.905592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.905592 (E_RNA) where: Base-Base interactions energy: -121.428 where: short stacking energy: -59.167 Base-Backbone interact. energy: -0.264 local terms energy: -98.213491 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.632 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -125.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.958963 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -35.221 Base-Backbone interact. energy: -0.504 local terms energy: -80.461132 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: 0.538 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -128.828782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.828782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.828782 (E_RNA) where: Base-Base interactions energy: -43.113 where: short stacking energy: -33.547 Base-Backbone interact. energy: -0.201 local terms energy: -85.515411 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -573.390356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.390356 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.294 local terms energy: -165.608300 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -50.849 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -559.185141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.185141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185141 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.140 local terms energy: -160.901415 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -558.871314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871314 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.029 local terms energy: -154.472732 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -447.846237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.846237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.846237 (E_RNA) where: Base-Base interactions energy: -293.145 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.350 local terms energy: -154.351391 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -447.722848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.722848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.722848 (E_RNA) where: Base-Base interactions energy: -306.647 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.131 local terms energy: -142.114949 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -426.377247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.377247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.377247 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -104.412 Base-Backbone interact. energy: -1.373 local terms energy: -126.463292 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -29.446 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -336.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.697429 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -91.918 Base-Backbone interact. energy: -0.223 local terms energy: -113.700236 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -22.670 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -211.775368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.775368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775368 (E_RNA) where: Base-Base interactions energy: -114.330 where: short stacking energy: -54.809 Base-Backbone interact. energy: -0.698 local terms energy: -96.747182 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -3.361 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: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -136.961688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.961688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.961688 (E_RNA) where: Base-Base interactions energy: -43.653 where: short stacking energy: -36.455 Base-Backbone interact. energy: -0.168 local terms energy: -93.141044 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -136.079072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.079072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.079072 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.344 local terms energy: -92.988784 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -568.405127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405127 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.001 local terms energy: -164.074874 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.250 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -566.322528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322528 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.001 local terms energy: -170.719822 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -553.892135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.892135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.892135 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.370 local terms energy: -151.144241 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -446.766190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.766190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766190 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -118.828 Base-Backbone interact. energy: -1.139 local terms energy: -139.135042 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -438.366344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.366344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.366344 (E_RNA) where: Base-Base interactions energy: -319.478 where: short stacking energy: -110.215 Base-Backbone interact. energy: 0.348 local terms energy: -119.236403 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -412.482681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.482681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.482681 (E_RNA) where: Base-Base interactions energy: -285.594 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.295 local terms energy: -126.593403 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -32.957 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -333.231692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.231692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.231692 (E_RNA) where: Base-Base interactions energy: -218.624 where: short stacking energy: -77.888 Base-Backbone interact. energy: 2.966 local terms energy: -117.573830 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -221.634426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.634426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.634426 (E_RNA) where: Base-Base interactions energy: -129.068 where: short stacking energy: -69.138 Base-Backbone interact. energy: 0.720 local terms energy: -93.286476 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -16.992 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -141.848352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.848352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.848352 (E_RNA) where: Base-Base interactions energy: -59.276 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.502 local terms energy: -82.070321 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -135.378958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.378958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.378958 (E_RNA) where: Base-Base interactions energy: -52.576 where: short stacking energy: -44.110 Base-Backbone interact. energy: 0.223 local terms energy: -83.026324 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -585.430444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430444 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.053 local terms energy: -174.704836 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -555.435288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435288 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.024 local terms energy: -153.554711 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -556.159108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.159108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159108 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.135 local terms energy: -163.807389 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -465.798716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.798716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.798716 (E_RNA) where: Base-Base interactions energy: -327.613 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.204 local terms energy: -137.981431 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -445.793785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.793785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.793785 (E_RNA) where: Base-Base interactions energy: -314.181 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.867 local terms energy: -130.746123 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -29.110 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -421.346844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.346844 (E_RNA) where: Base-Base interactions energy: -287.035 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.428 local terms energy: -133.884636 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -33.954 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -339.863306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.863306 (E_RNA) where: Base-Base interactions energy: -227.800 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.245 local terms energy: -111.818869 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -233.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.820838 (E_RNA) where: Base-Base interactions energy: -121.776 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.368 local terms energy: -111.676750 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -139.332285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.332285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.332285 (E_RNA) where: Base-Base interactions energy: -48.172 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.225 local terms energy: -90.935195 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -123.790006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.790006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.790006 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -33.253 Base-Backbone interact. energy: -0.200 local terms energy: -85.736332 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -4.353 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -569.602787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602787 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.001 local terms energy: -172.945488 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -558.528514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.528514 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.012 local terms energy: -157.846861 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -561.337226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.337226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337226 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.003 local terms energy: -167.673690 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -450.609059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.609059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.609059 (E_RNA) where: Base-Base interactions energy: -311.211 where: short stacking energy: -120.909 Base-Backbone interact. energy: -0.233 local terms energy: -139.324641 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -442.659420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.659420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.659420 (E_RNA) where: Base-Base interactions energy: -310.297 where: short stacking energy: -116.124 Base-Backbone interact. energy: 0.280 local terms energy: -132.641603 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -428.302777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.302777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.302777 (E_RNA) where: Base-Base interactions energy: -301.761 where: short stacking energy: -103.502 Base-Backbone interact. energy: 2.786 local terms energy: -129.327647 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -21.818 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -326.709918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.709918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.709918 (E_RNA) where: Base-Base interactions energy: -207.376 where: short stacking energy: -84.130 Base-Backbone interact. energy: 5.322 local terms energy: -124.656708 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -215.616659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.616659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.616659 (E_RNA) where: Base-Base interactions energy: -133.039 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.927 local terms energy: -81.651366 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -7.488 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: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -132.907968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.907968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.907968 (E_RNA) where: Base-Base interactions energy: -54.621 where: short stacking energy: -36.434 Base-Backbone interact. energy: 0.074 local terms energy: -78.376610 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: 5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -131.859693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.859693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.859693 (E_RNA) where: Base-Base interactions energy: -49.176 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.006 local terms energy: -82.678255 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -578.868517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.868517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868517 (E_RNA) where: Base-Base interactions energy: -415.828 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.015 local terms energy: -163.676071 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -559.458198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458198 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -163.881052 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -551.902149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902149 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.011 local terms energy: -157.493248 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -463.094505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.094505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.094505 (E_RNA) where: Base-Base interactions energy: -334.975 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.113 local terms energy: -128.005848 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -435.001729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.001729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.001729 (E_RNA) where: Base-Base interactions energy: -305.694 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.704 local terms energy: -128.604399 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -433.023505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.023505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.023505 (E_RNA) where: Base-Base interactions energy: -308.853 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.493 local terms energy: -123.676855 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -27.862 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: 131 Temperature: 1.200000 Total energy: -345.775415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.775415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.775415 (E_RNA) where: Base-Base interactions energy: -232.852 where: short stacking energy: -101.889 Base-Backbone interact. energy: -0.615 local terms energy: -112.308870 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -215.638558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.638558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.638558 (E_RNA) where: Base-Base interactions energy: -110.753 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.273 local terms energy: -104.612456 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -142.451751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.451751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.451751 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -46.396 Base-Backbone interact. energy: -0.973 local terms energy: -93.375252 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -16.688 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -119.937374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.937374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.937374 (E_RNA) where: Base-Base interactions energy: -41.366 where: short stacking energy: -40.644 Base-Backbone interact. energy: 0.191 local terms energy: -78.763276 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: 2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -564.301537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301537 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.010 local terms energy: -158.669561 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.848 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -566.344212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.344212 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -168.417820 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -563.010698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010698 (E_RNA) where: Base-Base interactions energy: -405.580 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.049 local terms energy: -158.526517 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -486.055281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055281 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.099 local terms energy: -141.917313 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.508 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: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -465.191893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.191893 (E_RNA) where: Base-Base interactions energy: -333.064 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.314 local terms energy: -132.441906 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -30.983 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: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -413.903866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.903866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.903866 (E_RNA) where: Base-Base interactions energy: -290.576 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.363 local terms energy: -122.964494 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -35.123 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -344.754345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.754345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.754345 (E_RNA) where: Base-Base interactions energy: -224.458 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.633 local terms energy: -122.609130 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -198.979684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.979684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.979684 (E_RNA) where: Base-Base interactions energy: -107.477 where: short stacking energy: -56.196 Base-Backbone interact. energy: 0.013 local terms energy: -91.515827 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -7.519 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -128.677569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.677569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.677569 (E_RNA) where: Base-Base interactions energy: -53.845 where: short stacking energy: -29.881 Base-Backbone interact. energy: -1.336 local terms energy: -73.496262 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -3.385 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -128.419322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.419322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.419322 (E_RNA) where: Base-Base interactions energy: -46.817 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.634 local terms energy: -80.968430 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -569.890041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890041 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.048 local terms energy: -167.169151 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -567.303935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303935 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.001 local terms energy: -167.886139 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.655 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: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -565.404317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404317 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.003 local terms energy: -166.113103 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -489.336580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.336580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336580 (E_RNA) where: Base-Base interactions energy: -345.140 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.412 local terms energy: -143.784463 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -446.302745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.302745 (E_RNA) where: Base-Base interactions energy: -325.423 where: short stacking energy: -116.836 Base-Backbone interact. energy: 1.607 local terms energy: -122.487355 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -17.841 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -441.362628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.362628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362628 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -114.354 Base-Backbone interact. energy: 1.031 local terms energy: -132.070117 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -352.563266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.563266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.563266 (E_RNA) where: Base-Base interactions energy: -230.142 where: short stacking energy: -93.373 Base-Backbone interact. energy: -1.257 local terms energy: -121.163756 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -216.860392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.860392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.860392 (E_RNA) where: Base-Base interactions energy: -127.874 where: short stacking energy: -52.275 Base-Backbone interact. energy: 2.006 local terms energy: -90.992334 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -13.922 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -138.421349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.421349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.421349 (E_RNA) where: Base-Base interactions energy: -50.838 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.547 local terms energy: -89.779333 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -128.875141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.875141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.875141 (E_RNA) where: Base-Base interactions energy: -57.389 where: short stacking energy: -39.587 Base-Backbone interact. energy: -0.243 local terms energy: -71.242679 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: 4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -579.229716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.229716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229716 (E_RNA) where: Base-Base interactions energy: -410.564 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -168.665551 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -563.537822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537822 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.004 local terms energy: -154.179423 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -20.618 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -547.802961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.802961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802961 (E_RNA) where: Base-Base interactions energy: -386.762 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.005 local terms energy: -161.036222 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -524.099480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.099480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.099480 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.365 local terms energy: -146.180025 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.446 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -454.919845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.919845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.919845 (E_RNA) where: Base-Base interactions energy: -322.022 where: short stacking energy: -108.690 Base-Backbone interact. energy: -2.660 local terms energy: -130.238082 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -419.021632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.021632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.021632 (E_RNA) where: Base-Base interactions energy: -292.070 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.481 local terms energy: -126.469951 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -342.825251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.825251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.825251 (E_RNA) where: Base-Base interactions energy: -217.262 where: short stacking energy: -89.362 Base-Backbone interact. energy: 0.397 local terms energy: -127.028093 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -214.079502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.079502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.079502 (E_RNA) where: Base-Base interactions energy: -121.644 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.421 local terms energy: -92.014564 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -10.740 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -140.300516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.300516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.300516 (E_RNA) where: Base-Base interactions energy: -49.968 where: short stacking energy: -47.693 Base-Backbone interact. energy: -0.433 local terms energy: -89.899790 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -178.044348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.044348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.044348 (E_RNA) where: Base-Base interactions energy: -93.675 where: short stacking energy: -47.657 Base-Backbone interact. energy: 2.013 local terms energy: -87.562685 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -575.154929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.154929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154929 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.042 local terms energy: -170.443917 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -559.141022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141022 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.003 local terms energy: -159.135672 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.725 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: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -554.186788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186788 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.001 local terms energy: -159.057687 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -560.196183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.196183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196183 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.001 local terms energy: -155.539261 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -458.676568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.676568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.676568 (E_RNA) where: Base-Base interactions energy: -324.855 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.497 local terms energy: -133.324737 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -34.376 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: 135 Temperature: 1.150000 Total energy: -357.964829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.964829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.964829 (E_RNA) where: Base-Base interactions energy: -244.828 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.753 local terms energy: -112.383406 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -409.703474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.703474 (E_RNA) where: Base-Base interactions energy: -293.043 where: short stacking energy: -106.531 Base-Backbone interact. energy: 1.461 local terms energy: -118.122212 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -208.135495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.135495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135495 (E_RNA) where: Base-Base interactions energy: -124.066 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.073 local terms energy: -89.206473 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -129.303966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.303966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.303966 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -39.410 Base-Backbone interact. energy: 1.217 local terms energy: -82.835033 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -188.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.911845 (E_RNA) where: Base-Base interactions energy: -96.058 where: short stacking energy: -47.232 Base-Backbone interact. energy: -0.187 local terms energy: -94.094892 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -566.819881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819881 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.200 local terms energy: -162.178031 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.349 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -567.949888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.949888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949888 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.251 local terms energy: -162.570701 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.093 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -562.762439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.762439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762439 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.622 local terms energy: -161.523850 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -542.763669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.763669 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.005 local terms energy: -156.198934 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -473.028282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.028282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.028282 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.596 local terms energy: -141.963303 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -37.677 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -362.169222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.169222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.169222 (E_RNA) where: Base-Base interactions energy: -241.652 where: short stacking energy: -102.026 Base-Backbone interact. energy: 0.617 local terms energy: -121.399035 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -408.507127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.507127 (E_RNA) where: Base-Base interactions energy: -296.936 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.329 local terms energy: -111.241819 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -225.814413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.814413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.814413 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -58.386 Base-Backbone interact. energy: -0.402 local terms energy: -85.942054 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -183.631232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.631232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.631232 (E_RNA) where: Base-Base interactions energy: -96.468 where: short stacking energy: -61.756 Base-Backbone interact. energy: 3.832 local terms energy: -91.695990 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -153.074731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.074731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074731 (E_RNA) where: Base-Base interactions energy: -73.145 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.992 local terms energy: -78.938139 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -571.840622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840622 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.001 local terms energy: -160.712889 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -556.501275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501275 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.403932 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -557.279495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279495 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.046 local terms energy: -155.372145 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -544.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425203 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.005 local terms energy: -150.330085 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.615 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -465.433334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.433334 (E_RNA) where: Base-Base interactions energy: -327.848 where: short stacking energy: -123.597 Base-Backbone interact. energy: -0.473 local terms energy: -137.112475 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.425 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -408.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.771732 (E_RNA) where: Base-Base interactions energy: -287.748 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.979 local terms energy: -120.044918 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -27.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -356.713181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.713181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.713181 (E_RNA) where: Base-Base interactions energy: -248.943 where: short stacking energy: -102.315 Base-Backbone interact. energy: 4.070 local terms energy: -111.839395 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -26.317 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -203.218804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.218804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218804 (E_RNA) where: Base-Base interactions energy: -96.850 where: short stacking energy: -44.265 Base-Backbone interact. energy: -0.230 local terms energy: -106.138636 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -171.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.377882 (E_RNA) where: Base-Base interactions energy: -96.141 where: short stacking energy: -42.551 Base-Backbone interact. energy: 0.913 local terms energy: -76.149790 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -173.535844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.535844 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -42.061 Base-Backbone interact. energy: 0.409 local terms energy: -82.832853 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -5.174 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -564.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163623 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.113729 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -561.517182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517182 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.003 local terms energy: -160.984375 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -27.689 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: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -549.962109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.962109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962109 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.149 local terms energy: -162.621514 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.623 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -558.037044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037044 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.280 local terms energy: -156.833531 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.055 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: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -468.098764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.098764 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -125.283 Base-Backbone interact. energy: -0.679 local terms energy: -130.606467 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -404.754024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.754024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.754024 (E_RNA) where: Base-Base interactions energy: -288.093 where: short stacking energy: -108.895 Base-Backbone interact. energy: 0.972 local terms energy: -117.632769 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -25.501 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -344.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.144291 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -81.326 Base-Backbone interact. energy: -0.137 local terms energy: -108.069788 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -188.334901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.334901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.334901 (E_RNA) where: Base-Base interactions energy: -87.956 where: short stacking energy: -50.768 Base-Backbone interact. energy: 0.628 local terms energy: -101.007152 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -152.127946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.127946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.127946 (E_RNA) where: Base-Base interactions energy: -74.391 where: short stacking energy: -38.003 Base-Backbone interact. energy: 1.245 local terms energy: -78.981995 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -179.876870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.876870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.876870 (E_RNA) where: Base-Base interactions energy: -102.128 where: short stacking energy: -51.063 Base-Backbone interact. energy: 1.199 local terms energy: -78.948791 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -2.661 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -574.088564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088564 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.001 local terms energy: -168.310697 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -51.499 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -555.371791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371791 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.005 local terms energy: -156.326958 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -545.461809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461809 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.003 local terms energy: -153.292754 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -545.990585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990585 (E_RNA) where: Base-Base interactions energy: -390.168 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.242 local terms energy: -155.581410 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -478.111510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.111510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111510 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -122.886 Base-Backbone interact. energy: -1.159 local terms energy: -146.844314 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -410.550946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.550946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.550946 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.556 local terms energy: -127.470609 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -344.152508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.152508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.152508 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -101.531 Base-Backbone interact. energy: 0.040 local terms energy: -107.089264 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -147.528100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.528100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.528100 (E_RNA) where: Base-Base interactions energy: -61.958 where: short stacking energy: -53.931 Base-Backbone interact. energy: -0.032 local terms energy: -85.538769 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -191.356087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.356087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.356087 (E_RNA) where: Base-Base interactions energy: -112.070 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.761 local terms energy: -79.391576 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -128.687503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.687503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.687503 (E_RNA) where: Base-Base interactions energy: -50.208 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.936 local terms energy: -77.543019 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: 4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -572.952016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952016 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.001 local terms energy: -163.729816 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -557.432257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.432257 (E_RNA) where: Base-Base interactions energy: -394.204 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.009 local terms energy: -163.218862 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -550.530372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530372 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.001 local terms energy: -159.373209 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.353 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: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -538.284992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.284992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.284992 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.013 local terms energy: -156.808033 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -470.214336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.214336 (E_RNA) where: Base-Base interactions energy: -330.116 where: short stacking energy: -124.709 Base-Backbone interact. energy: -0.428 local terms energy: -139.669877 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -421.025926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.025926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.025926 (E_RNA) where: Base-Base interactions energy: -296.975 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.701 local terms energy: -123.349665 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -355.823222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.823222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823222 (E_RNA) where: Base-Base interactions energy: -228.786 where: short stacking energy: -97.662 Base-Backbone interact. energy: -0.306 local terms energy: -127.193777 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -22.596 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: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -147.034172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.034172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.034172 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -41.003 Base-Backbone interact. energy: -0.652 local terms energy: -82.951169 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -145.374982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.374982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.374982 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.367 local terms energy: -80.600007 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -187.717148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.717148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.717148 (E_RNA) where: Base-Base interactions energy: -94.678 where: short stacking energy: -43.537 Base-Backbone interact. energy: -0.834 local terms energy: -92.205048 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -570.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185166 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -165.791069 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.836 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -558.304623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.304623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304623 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.002 local terms energy: -159.593233 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -550.740382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740382 (E_RNA) where: Base-Base interactions energy: -396.255 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.159 local terms energy: -154.326409 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -536.943364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.943364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.943364 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.046 local terms energy: -156.523599 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -451.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.642327 (E_RNA) where: Base-Base interactions energy: -322.410 where: short stacking energy: -116.762 Base-Backbone interact. energy: 0.162 local terms energy: -129.393725 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -401.441847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.441847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.441847 (E_RNA) where: Base-Base interactions energy: -292.607 where: short stacking energy: -108.881 Base-Backbone interact. energy: 1.376 local terms energy: -110.211223 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -362.057009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.057009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.057009 (E_RNA) where: Base-Base interactions energy: -237.265 where: short stacking energy: -91.219 Base-Backbone interact. energy: 0.558 local terms energy: -125.350073 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -177.146895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.146895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.146895 (E_RNA) where: Base-Base interactions energy: -87.518 where: short stacking energy: -55.294 Base-Backbone interact. energy: -0.411 local terms energy: -89.218134 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -14.592 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -138.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.138435 (E_RNA) where: Base-Base interactions energy: -53.765 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.340 local terms energy: -84.033774 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: 6.300 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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -187.613605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.613605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.613605 (E_RNA) where: Base-Base interactions energy: -111.746 where: short stacking energy: -54.254 Base-Backbone interact. energy: -0.389 local terms energy: -75.479356 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: 0.201 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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -564.074782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074782 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.003 local terms energy: -163.228652 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.444 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: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -556.832966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832966 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.049 local terms energy: -160.925534 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -48.551 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -547.445421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.445421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.445421 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.005 local terms energy: -149.190546 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.024 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: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -544.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894803 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.005 local terms energy: -158.220707 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -462.777320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.777320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.777320 (E_RNA) where: Base-Base interactions energy: -342.024 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.702 local terms energy: -120.051951 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -420.225330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.225330 (E_RNA) where: Base-Base interactions energy: -295.250 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.559 local terms energy: -124.416187 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -377.780619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.780619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.780619 (E_RNA) where: Base-Base interactions energy: -258.224 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.442 local terms energy: -119.115403 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -150.808822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.808822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.808822 (E_RNA) where: Base-Base interactions energy: -61.895 where: short stacking energy: -20.803 Base-Backbone interact. energy: -1.615 local terms energy: -87.299518 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: 6.221 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: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -179.034619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.034619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.034619 (E_RNA) where: Base-Base interactions energy: -97.759 where: short stacking energy: -42.681 Base-Backbone interact. energy: 3.962 local terms energy: -85.758804 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -125.627031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.627031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.627031 (E_RNA) where: Base-Base interactions energy: -36.061 where: short stacking energy: -27.668 Base-Backbone interact. energy: -0.658 local terms energy: -88.908757 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -5.263 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: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -565.966549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966549 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.003 local terms energy: -152.155008 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.393 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -560.556042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.556042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556042 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.942887 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.308 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -542.277377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.277377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.277377 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -145.539 Base-Backbone interact. energy: -0.340 local terms energy: -154.220048 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -549.913047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.913047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913047 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.018 local terms energy: -161.232619 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -459.567777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.567777 (E_RNA) where: Base-Base interactions energy: -320.156 where: short stacking energy: -117.418 Base-Backbone interact. energy: -0.879 local terms energy: -138.532142 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -34.803 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -419.910733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.910733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910733 (E_RNA) where: Base-Base interactions energy: -286.195 where: short stacking energy: -107.215 Base-Backbone interact. energy: -0.077 local terms energy: -133.638236 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -371.356073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356073 (E_RNA) where: Base-Base interactions energy: -246.268 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.375 local terms energy: -124.712868 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -25.791 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -210.495975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.495975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.495975 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -53.694 Base-Backbone interact. energy: -1.100 local terms energy: -94.312036 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -8.248 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -139.132587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.132587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.132587 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -22.362 Base-Backbone interact. energy: -0.495 local terms energy: -90.464398 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: 0.262 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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -139.125604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.125604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.125604 (E_RNA) where: Base-Base interactions energy: -45.835 where: short stacking energy: -41.740 Base-Backbone interact. energy: -0.360 local terms energy: -95.439345 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: 2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -565.254849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254849 (E_RNA) where: Base-Base interactions energy: -403.251 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.022 local terms energy: -161.982273 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -558.128129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.128129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128129 (E_RNA) where: Base-Base interactions energy: -391.911 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.012 local terms energy: -166.458082 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -555.267909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.267909 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.002 local terms energy: -156.589440 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.114 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -562.905097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.905097 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.126 local terms energy: -165.363837 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -463.921763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.921763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.921763 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.270 local terms energy: -132.353725 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -431.758981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.758981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.758981 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.396 local terms energy: -127.253940 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.368 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -354.749553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.749553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.749553 (E_RNA) where: Base-Base interactions energy: -246.429 where: short stacking energy: -86.859 Base-Backbone interact. energy: 0.420 local terms energy: -108.740937 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -17.420 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -224.253513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.253513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253513 (E_RNA) where: Base-Base interactions energy: -121.594 where: short stacking energy: -71.707 Base-Backbone interact. energy: 2.951 local terms energy: -105.610267 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -135.682266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.682266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.682266 (E_RNA) where: Base-Base interactions energy: -52.796 where: short stacking energy: -41.750 Base-Backbone interact. energy: 2.063 local terms energy: -84.950038 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -9.055 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -133.569392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.569392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.569392 (E_RNA) where: Base-Base interactions energy: -54.178 where: short stacking energy: -35.749 Base-Backbone interact. energy: -1.461 local terms energy: -77.931163 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: 1.060 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -566.170860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170860 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.415 local terms energy: -164.850795 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.751 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -559.571439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.571439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.571439 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.046 local terms energy: -158.156988 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -545.210968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210968 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.266699 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -543.919871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919871 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.450 local terms energy: -154.934373 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -463.571462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.571462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.571462 (E_RNA) where: Base-Base interactions energy: -320.872 where: short stacking energy: -117.849 Base-Backbone interact. energy: 0.295 local terms energy: -142.994607 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -419.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.097754 (E_RNA) where: Base-Base interactions energy: -296.928 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.238 local terms energy: -121.932494 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -25.138 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -336.126705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.126705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.126705 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -73.208 Base-Backbone interact. energy: -1.130 local terms energy: -121.000999 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -206.729643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.729643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.729643 (E_RNA) where: Base-Base interactions energy: -113.408 where: short stacking energy: -58.944 Base-Backbone interact. energy: 0.159 local terms energy: -93.540411 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -135.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.679813 (E_RNA) where: Base-Base interactions energy: -44.102 where: short stacking energy: -43.836 Base-Backbone interact. energy: -0.205 local terms energy: -91.372917 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -119.954158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.954158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.954158 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -15.709 Base-Backbone interact. energy: 0.319 local terms energy: -77.115192 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -565.372781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.372781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.372781 (E_RNA) where: Base-Base interactions energy: -402.920 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.240 local terms energy: -162.212360 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -553.636985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.636985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.636985 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.007 local terms energy: -163.865883 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -540.777124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.777124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.777124 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.109 local terms energy: -156.877728 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -547.782342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.782342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782342 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.001 local terms energy: -151.968959 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -27.295 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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -479.019057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.019057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.019057 (E_RNA) where: Base-Base interactions energy: -347.754 where: short stacking energy: -142.753 Base-Backbone interact. energy: 0.209 local terms energy: -131.473871 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -38.124 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -426.363505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.363505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.363505 (E_RNA) where: Base-Base interactions energy: -302.959 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.209 local terms energy: -123.195553 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -363.088199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088199 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -107.290 Base-Backbone interact. energy: 0.483 local terms energy: -100.531034 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -23.442 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -230.327633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.327633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.327633 (E_RNA) where: Base-Base interactions energy: -133.302 where: short stacking energy: -51.073 Base-Backbone interact. energy: 1.664 local terms energy: -98.690284 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -132.716581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.716581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.716581 (E_RNA) where: Base-Base interactions energy: -58.590 where: short stacking energy: -31.671 Base-Backbone interact. energy: 0.284 local terms energy: -75.203174 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -130.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.495208 (E_RNA) where: Base-Base interactions energy: -55.079 where: short stacking energy: -30.394 Base-Backbone interact. energy: -2.452 local terms energy: -72.963671 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: 0.879 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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -574.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704498 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.008 local terms energy: -170.982168 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -51.969 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -552.404397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.404397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404397 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.012 local terms energy: -155.286680 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.868 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: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -548.345737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345737 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.061 local terms energy: -162.215519 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -548.318103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318103 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -146.603 Base-Backbone interact. energy: -0.163 local terms energy: -165.028445 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -484.469157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.469157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.469157 (E_RNA) where: Base-Base interactions energy: -351.050 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.810 local terms energy: -132.609658 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -420.578125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.578125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.578125 (E_RNA) where: Base-Base interactions energy: -296.828 where: short stacking energy: -109.785 Base-Backbone interact. energy: -1.187 local terms energy: -122.563702 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -23.219 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -373.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.896733 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -106.269 Base-Backbone interact. energy: -0.321 local terms energy: -112.204240 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -216.125847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.125847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.125847 (E_RNA) where: Base-Base interactions energy: -118.733 where: short stacking energy: -56.360 Base-Backbone interact. energy: -0.331 local terms energy: -97.115898 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -135.335805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.335805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.335805 (E_RNA) where: Base-Base interactions energy: -64.949 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.212 local terms energy: -71.689075 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -123.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.184937 (E_RNA) where: Base-Base interactions energy: -46.069 where: short stacking energy: -36.001 Base-Backbone interact. energy: -0.458 local terms energy: -76.657953 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -570.304356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.304356 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -161.681 Base-Backbone interact. energy: 0.065 local terms energy: -170.210244 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.789 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -561.376887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.376887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376887 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.001 local terms energy: -153.480420 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.160 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -544.067920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067920 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.451 local terms energy: -154.777454 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -540.685969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.685969 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.043 local terms energy: -155.712963 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -491.642832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.642832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642832 (E_RNA) where: Base-Base interactions energy: -346.987 where: short stacking energy: -138.323 Base-Backbone interact. energy: -1.019 local terms energy: -143.636632 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -408.331000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.331000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.331000 (E_RNA) where: Base-Base interactions energy: -279.876 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.298 local terms energy: -128.157287 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -31.306 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -344.722681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.722681 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -84.301 Base-Backbone interact. energy: 0.308 local terms energy: -100.303936 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -220.429106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.429106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.429106 (E_RNA) where: Base-Base interactions energy: -116.377 where: short stacking energy: -56.017 Base-Backbone interact. energy: 0.397 local terms energy: -104.448777 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -123.294642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.294642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.294642 (E_RNA) where: Base-Base interactions energy: -36.955 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.502 local terms energy: -85.915151 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -11.873 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: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -163.949642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.949642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.949642 (E_RNA) where: Base-Base interactions energy: -86.686 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.558 local terms energy: -76.902246 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -572.149677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149677 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.002 local terms energy: -163.162712 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -570.321768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.321768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321768 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.576 local terms energy: -161.994047 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -50.785 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -548.826618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.826618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826618 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.201 local terms energy: -160.084301 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -545.457427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457427 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.206209 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -473.716032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.716032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.716032 (E_RNA) where: Base-Base interactions energy: -338.817 where: short stacking energy: -122.698 Base-Backbone interact. energy: -0.447 local terms energy: -134.452561 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -30.274 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: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -382.465015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.465015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.465015 (E_RNA) where: Base-Base interactions energy: -265.863 where: short stacking energy: -92.582 Base-Backbone interact. energy: -0.220 local terms energy: -116.384977 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -345.168932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.168932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.168932 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -88.612 Base-Backbone interact. energy: -0.413 local terms energy: -118.752190 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -229.129862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.129862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.129862 (E_RNA) where: Base-Base interactions energy: -136.737 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.319 local terms energy: -92.074104 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -173.387293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.387293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.387293 (E_RNA) where: Base-Base interactions energy: -85.457 where: short stacking energy: -51.812 Base-Backbone interact. energy: 0.799 local terms energy: -89.185648 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -176.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.372959 (E_RNA) where: Base-Base interactions energy: -93.338 where: short stacking energy: -41.372 Base-Backbone interact. energy: -0.198 local terms energy: -83.257378 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -16.378 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: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -562.826457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.826457 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.325 local terms energy: -157.843016 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -557.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980896 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.002 local terms energy: -159.631618 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.921 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -558.064955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.064955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.064955 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.041 local terms energy: -155.147709 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.876 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: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -537.366115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.366115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.366115 (E_RNA) where: Base-Base interactions energy: -383.226 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.125 local terms energy: -154.014931 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -463.623530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.623530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623530 (E_RNA) where: Base-Base interactions energy: -334.896 where: short stacking energy: -126.217 Base-Backbone interact. energy: -1.730 local terms energy: -126.997700 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -377.255367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.255367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.255367 (E_RNA) where: Base-Base interactions energy: -251.164 where: short stacking energy: -101.625 Base-Backbone interact. energy: -1.178 local terms energy: -124.914102 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -351.378331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.378331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.378331 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.562 local terms energy: -118.375957 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -221.089947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089947 (E_RNA) where: Base-Base interactions energy: -116.357 where: short stacking energy: -48.067 Base-Backbone interact. energy: -0.383 local terms energy: -104.350064 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -178.790285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.790285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.790285 (E_RNA) where: Base-Base interactions energy: -86.219 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.519 local terms energy: -92.906285 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -127.994392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.994392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.994392 (E_RNA) where: Base-Base interactions energy: -53.074 where: short stacking energy: -49.126 Base-Backbone interact. energy: 0.984 local terms energy: -75.904657 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -0.335 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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -564.763791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763791 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.008 local terms energy: -152.750918 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -558.396786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396786 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.216 local terms energy: -159.643111 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -549.707383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.707383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.707383 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.160 local terms energy: -159.227863 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.829 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: 151 Temperature: 1.050000 Total energy: -539.478867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.478867 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -149.442 Base-Backbone interact. energy: -1.454 local terms energy: -154.829815 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.431 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -465.848885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.848885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.848885 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -131.977 Base-Backbone interact. energy: -0.324 local terms energy: -130.191982 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -397.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.414689 (E_RNA) where: Base-Base interactions energy: -274.766 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.887 local terms energy: -123.938787 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -331.466907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.466907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.466907 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -92.208 Base-Backbone interact. energy: -1.246 local terms energy: -90.966385 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -25.230 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -204.181810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.181810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.181810 (E_RNA) where: Base-Base interactions energy: -121.962 where: short stacking energy: -56.140 Base-Backbone interact. energy: 0.917 local terms energy: -83.136548 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -201.285644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.285644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.285644 (E_RNA) where: Base-Base interactions energy: -98.435 where: short stacking energy: -45.000 Base-Backbone interact. energy: -0.448 local terms energy: -102.402842 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -133.898160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.898160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.898160 (E_RNA) where: Base-Base interactions energy: -52.257 where: short stacking energy: -49.147 Base-Backbone interact. energy: 1.253 local terms energy: -82.894277 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: 2.750 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -574.619736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619736 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.001 local terms energy: -158.357254 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.637 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -567.541553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541553 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.001 local terms energy: -153.026818 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -544.949619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.949619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949619 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -149.533 Base-Backbone interact. energy: -0.005 local terms energy: -149.115891 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.310 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.758972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.758972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.758972 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.001 local terms energy: -143.823998 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.548 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -474.596839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.596839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596839 (E_RNA) where: Base-Base interactions energy: -352.049 where: short stacking energy: -132.808 Base-Backbone interact. energy: 3.514 local terms energy: -126.061932 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -33.100 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -411.981999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.981999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.981999 (E_RNA) where: Base-Base interactions energy: -275.638 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.140 local terms energy: -137.122678 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -352.083980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.083980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.083980 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.362 local terms energy: -110.542764 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -178.816465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.816465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.816465 (E_RNA) where: Base-Base interactions energy: -83.293 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.657 local terms energy: -94.865828 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -206.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.392836 (E_RNA) where: Base-Base interactions energy: -107.995 where: short stacking energy: -64.984 Base-Backbone interact. energy: -1.379 local terms energy: -97.018584 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -134.943437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.943437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.943437 (E_RNA) where: Base-Base interactions energy: -58.176 where: short stacking energy: -47.813 Base-Backbone interact. energy: -0.531 local terms energy: -80.253884 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -568.658880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658880 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.000 local terms energy: -172.357596 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -573.670200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670200 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.243 local terms energy: -166.021846 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -545.473566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473566 (E_RNA) where: Base-Base interactions energy: -381.385 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.000 local terms energy: -164.088418 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -546.299088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299088 (E_RNA) where: Base-Base interactions energy: -399.692 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.124 local terms energy: -146.482512 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -470.108430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.108430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.108430 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -126.828 Base-Backbone interact. energy: -1.325 local terms energy: -137.953411 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.122 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -423.521426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.521426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.521426 (E_RNA) where: Base-Base interactions energy: -298.025 where: short stacking energy: -104.531 Base-Backbone interact. energy: 1.507 local terms energy: -127.003867 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -349.529206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.529206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.529206 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.413 local terms energy: -101.522381 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -196.725296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.725296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.725296 (E_RNA) where: Base-Base interactions energy: -93.491 where: short stacking energy: -43.696 Base-Backbone interact. energy: -0.953 local terms energy: -102.281480 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -206.470041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.470041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.470041 (E_RNA) where: Base-Base interactions energy: -114.622 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.385 local terms energy: -91.463363 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -21.606 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: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -146.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.667699 (E_RNA) where: Base-Base interactions energy: -70.759 where: short stacking energy: -34.800 Base-Backbone interact. energy: -0.617 local terms energy: -75.291772 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -573.294359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294359 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.634 local terms energy: -166.465450 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -560.597916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.597916 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.002 local terms energy: -161.600842 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -546.244156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.244156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.244156 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.632 local terms energy: -154.706537 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -547.266303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.266303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266303 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.156 local terms energy: -152.643201 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -422.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.815723 (E_RNA) where: Base-Base interactions energy: -295.488 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.840 local terms energy: -126.487735 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -23.490 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -455.524292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.524292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524292 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -129.303 Base-Backbone interact. energy: 3.086 local terms energy: -130.137727 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -34.843 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: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -379.538352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.538352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.538352 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -95.485 Base-Backbone interact. energy: -1.008 local terms energy: -111.098641 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -219.081169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.081169 (E_RNA) where: Base-Base interactions energy: -112.967 where: short stacking energy: -51.963 Base-Backbone interact. energy: -2.893 local terms energy: -103.221382 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -229.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.719804 (E_RNA) where: Base-Base interactions energy: -124.094 where: short stacking energy: -68.195 Base-Backbone interact. energy: -0.593 local terms energy: -105.033110 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -14.120 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -129.560212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.560212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.560212 (E_RNA) where: Base-Base interactions energy: -45.560 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.688 local terms energy: -83.311788 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: 3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -569.136076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136076 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.185 local terms energy: -170.159549 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -24.121 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -556.919096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.919096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919096 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.257 local terms energy: -157.119249 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.255 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -541.896555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896555 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.002 local terms energy: -145.161486 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -550.749332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.749332 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.007 local terms energy: -156.979387 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.378 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -424.853220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.853220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.853220 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -106.501 Base-Backbone interact. energy: -0.318 local terms energy: -120.140569 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -26.630 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -466.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.045585 (E_RNA) where: Base-Base interactions energy: -332.186 where: short stacking energy: -124.007 Base-Backbone interact. energy: 0.074 local terms energy: -133.933973 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -344.221240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.221240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.221240 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.533 local terms energy: -113.547240 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -219.664705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.664705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.664705 (E_RNA) where: Base-Base interactions energy: -117.599 where: short stacking energy: -60.217 Base-Backbone interact. energy: -2.636 local terms energy: -99.429237 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -6.318 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: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -214.211719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.211719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.211719 (E_RNA) where: Base-Base interactions energy: -116.773 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.508 local terms energy: -96.930216 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -123.154429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.154429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.154429 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -31.009 Base-Backbone interact. energy: -0.243 local terms energy: -83.030438 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -567.710762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710762 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.081 local terms energy: -156.834410 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -48.707 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.097120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.097120 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.012 local terms energy: -157.348017 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -556.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457526 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.010 local terms energy: -161.174921 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -532.261266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.261266 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.386 local terms energy: -151.333878 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -476.073185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.073185 (E_RNA) where: Base-Base interactions energy: -338.684 where: short stacking energy: -122.533 Base-Backbone interact. energy: 2.486 local terms energy: -139.875943 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -409.706248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.706248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706248 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.461 local terms energy: -128.945998 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -332.548301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.548301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.548301 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -76.171 Base-Backbone interact. energy: -0.660 local terms energy: -119.344344 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -223.821700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.821700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.821700 (E_RNA) where: Base-Base interactions energy: -123.041 where: short stacking energy: -68.663 Base-Backbone interact. energy: -1.319 local terms energy: -99.461881 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -170.953291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.953291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.953291 (E_RNA) where: Base-Base interactions energy: -96.442 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.330 local terms energy: -74.181314 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: 4.796 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: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -124.302783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.302783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.302783 (E_RNA) where: Base-Base interactions energy: -48.861 where: short stacking energy: -44.203 Base-Backbone interact. energy: 0.800 local terms energy: -76.242104 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -576.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130514 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.004 local terms energy: -164.633489 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -554.717285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.717285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717285 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.008 local terms energy: -153.622983 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -547.020187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.020187 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.007 local terms energy: -153.251062 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -525.323386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323386 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.009 local terms energy: -140.597050 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -485.045538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045538 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -130.702 Base-Backbone interact. energy: -0.130 local terms energy: -135.257095 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.707 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: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -417.358958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.358958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.358958 (E_RNA) where: Base-Base interactions energy: -288.080 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.415 local terms energy: -128.863736 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -30.481 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -296.954440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.954440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.954440 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -76.216 Base-Backbone interact. energy: -1.034 local terms energy: -104.696054 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -225.217891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.217891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.217891 (E_RNA) where: Base-Base interactions energy: -132.038 where: short stacking energy: -67.668 Base-Backbone interact. energy: -1.064 local terms energy: -92.115575 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -8.651 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: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -136.529395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.529395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.529395 (E_RNA) where: Base-Base interactions energy: -58.572 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.050 local terms energy: -77.907608 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -144.714605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.714605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.714605 (E_RNA) where: Base-Base interactions energy: -68.709 where: short stacking energy: -23.739 Base-Backbone interact. energy: -1.756 local terms energy: -74.249964 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: 12.992 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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -572.525798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525798 (E_RNA) where: Base-Base interactions energy: -409.641 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.002 local terms energy: -162.882139 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -52.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -563.194347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.194347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194347 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.002 local terms energy: -156.387744 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -549.025584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.025584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025584 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.158 local terms energy: -154.561699 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -539.792935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.792935 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.003 local terms energy: -155.313506 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -470.251179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.251179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.251179 (E_RNA) where: Base-Base interactions energy: -342.454 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.022 local terms energy: -127.774752 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -437.315950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.315950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.315950 (E_RNA) where: Base-Base interactions energy: -299.238 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.201 local terms energy: -137.876322 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -287.770849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.770849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.770849 (E_RNA) where: Base-Base interactions energy: -185.071 where: short stacking energy: -81.102 Base-Backbone interact. energy: -1.063 local terms energy: -101.636963 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -209.640646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.640646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.640646 (E_RNA) where: Base-Base interactions energy: -114.267 where: short stacking energy: -57.757 Base-Backbone interact. energy: 0.491 local terms energy: -95.865401 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -5.140 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -153.472788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.472788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.472788 (E_RNA) where: Base-Base interactions energy: -54.184 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.443 local terms energy: -98.861955 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -158.257125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.257125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.257125 (E_RNA) where: Base-Base interactions energy: -72.616 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.659 local terms energy: -85.806579 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -568.424204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.424204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424204 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.003 local terms energy: -161.001653 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.390 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -551.846944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.846944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.846944 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.002 local terms energy: -155.008205 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.223 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: 159 Temperature: 1.000000 Total energy: -547.810345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810345 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.014 local terms energy: -149.161471 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -546.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038281 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.001 local terms energy: -153.822313 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.975 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: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -464.435734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.435734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.435734 (E_RNA) where: Base-Base interactions energy: -333.436 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.343 local terms energy: -130.656614 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -412.947998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.947998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.947998 (E_RNA) where: Base-Base interactions energy: -276.711 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.925 local terms energy: -135.311422 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.213 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -293.954886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.954886 (E_RNA) where: Base-Base interactions energy: -192.069 where: short stacking energy: -88.643 Base-Backbone interact. energy: -1.253 local terms energy: -100.936432 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -153.685707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.685707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.685707 (E_RNA) where: Base-Base interactions energy: -68.357 where: short stacking energy: -43.371 Base-Backbone interact. energy: 0.916 local terms energy: -86.245391 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 2.368 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: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -211.251110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.251110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.251110 (E_RNA) where: Base-Base interactions energy: -113.459 where: short stacking energy: -60.023 Base-Backbone interact. energy: 0.079 local terms energy: -98.386501 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -130.269118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.269118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.269118 (E_RNA) where: Base-Base interactions energy: -47.556 where: short stacking energy: -27.295 Base-Backbone interact. energy: -0.582 local terms energy: -82.131271 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: 8.170 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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -564.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.548406 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.165 local terms energy: -163.656366 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.852 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -560.396269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.396269 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.020 local terms energy: -156.448856 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -553.512554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512554 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.001 local terms energy: -161.078097 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.516 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -549.337332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337332 (E_RNA) where: Base-Base interactions energy: -393.266 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.006 local terms energy: -157.905650 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -478.645184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.645184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.645184 (E_RNA) where: Base-Base interactions energy: -343.074 where: short stacking energy: -125.689 Base-Backbone interact. energy: 0.042 local terms energy: -135.613069 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -413.390954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.390954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.390954 (E_RNA) where: Base-Base interactions energy: -295.179 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.412 local terms energy: -117.800376 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -341.176196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.176196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.176196 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -87.416 Base-Backbone interact. energy: -0.684 local terms energy: -109.436421 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -157.898084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.898084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.898084 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -50.002 Base-Backbone interact. energy: -0.383 local terms energy: -87.643199 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -197.384920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.384920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.384920 (E_RNA) where: Base-Base interactions energy: -107.415 where: short stacking energy: -59.641 Base-Backbone interact. energy: 1.550 local terms energy: -93.988698 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -130.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729033 (E_RNA) where: Base-Base interactions energy: -49.570 where: short stacking energy: -38.087 Base-Backbone interact. energy: -1.402 local terms energy: -79.757297 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.600 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -559.745302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745302 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.005 local terms energy: -158.404737 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.684 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -562.493746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.493746 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -160.208094 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -555.624413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.624413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624413 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.002 local terms energy: -159.016365 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -548.571783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571783 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.005 local terms energy: -154.009480 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -475.895832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.895832 (E_RNA) where: Base-Base interactions energy: -345.981 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.489 local terms energy: -129.426018 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -418.344110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.344110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.344110 (E_RNA) where: Base-Base interactions energy: -294.743 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.132 local terms energy: -123.469456 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -352.480864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.480864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.480864 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.495 local terms energy: -108.034900 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -213.808138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.808138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.808138 (E_RNA) where: Base-Base interactions energy: -110.191 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.499 local terms energy: -103.118111 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -12.156 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -144.658884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.658884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.658884 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -55.433 Base-Backbone interact. energy: -0.596 local terms energy: -75.777620 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -124.833392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.833392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.833392 (E_RNA) where: Base-Base interactions energy: -55.635 where: short stacking energy: -33.975 Base-Backbone interact. energy: 2.217 local terms energy: -71.415619 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -13.829 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -566.878637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878637 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.002 local terms energy: -165.260470 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -549.611474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.611474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.611474 (E_RNA) where: Base-Base interactions energy: -384.819 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.001 local terms energy: -164.791669 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -47.157 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: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -552.204118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.204118 (E_RNA) where: Base-Base interactions energy: -390.436 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.021 local terms energy: -161.746529 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -48.657 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -540.867823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867823 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.002 local terms energy: -159.835039 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -23.134 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -468.786590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.786590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.786590 (E_RNA) where: Base-Base interactions energy: -337.089 where: short stacking energy: -130.049 Base-Backbone interact. energy: -1.032 local terms energy: -130.666361 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -38.118 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -408.179924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.179924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.179924 (E_RNA) where: Base-Base interactions energy: -276.407 where: short stacking energy: -104.096 Base-Backbone interact. energy: -0.624 local terms energy: -131.149049 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -370.991191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.991191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.991191 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -106.287 Base-Backbone interact. energy: -1.995 local terms energy: -113.758806 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -29.564 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -233.177958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.177958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.177958 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -52.796 Base-Backbone interact. energy: -1.055 local terms energy: -94.227442 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -8.065 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: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -192.060069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.060069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.060069 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.345 local terms energy: -91.632133 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -116.122019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.122019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.122019 (E_RNA) where: Base-Base interactions energy: -34.935 where: short stacking energy: -24.037 Base-Backbone interact. energy: -0.285 local terms energy: -80.901950 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: 2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -569.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414868 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.124 local terms energy: -165.903157 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.492 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -574.773345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773345 (E_RNA) where: Base-Base interactions energy: -409.796 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.003 local terms energy: -164.974800 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -558.618916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.618916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618916 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.157 local terms energy: -162.863506 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.240 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -543.450919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.450919 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -152.218 Base-Backbone interact. energy: 0.163 local terms energy: -153.046050 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.287 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -470.612774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.612774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.612774 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -129.357 Base-Backbone interact. energy: -1.539 local terms energy: -119.772668 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -428.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.940000 (E_RNA) where: Base-Base interactions energy: -301.062 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.350 local terms energy: -127.528368 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -367.277812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.277812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.277812 (E_RNA) where: Base-Base interactions energy: -243.142 where: short stacking energy: -96.258 Base-Backbone interact. energy: 0.673 local terms energy: -125.180121 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -240.440027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.440027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.440027 (E_RNA) where: Base-Base interactions energy: -150.381 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.628 local terms energy: -89.430337 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -159.728812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.728812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.728812 (E_RNA) where: Base-Base interactions energy: -75.152 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.726 local terms energy: -83.851428 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -113.491249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.491249 (E_RNA) where: Base-Base interactions energy: -45.439 where: short stacking energy: -39.002 Base-Backbone interact. energy: -0.822 local terms energy: -67.230237 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -559.292656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.292656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292656 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.004 local terms energy: -148.084870 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -557.231760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231760 (E_RNA) where: Base-Base interactions energy: -393.510 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.030 local terms energy: -163.691445 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.504 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -558.669009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669009 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.001 local terms energy: -163.617698 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -555.803426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803426 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.003 local terms energy: -159.904999 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -23.050 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -475.972558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.972558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.972558 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -128.670 Base-Backbone interact. energy: -0.595 local terms energy: -130.855535 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -410.506986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.506986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.506986 (E_RNA) where: Base-Base interactions energy: -292.921 where: short stacking energy: -99.870 Base-Backbone interact. energy: 2.700 local terms energy: -120.285725 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -28.117 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: 164 Temperature: 1.200000 Total energy: -355.101641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.101641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.101641 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -102.638 Base-Backbone interact. energy: 0.596 local terms energy: -104.137334 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -25.420 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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -232.757725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.757725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.757725 (E_RNA) where: Base-Base interactions energy: -140.823 where: short stacking energy: -65.307 Base-Backbone interact. energy: 0.787 local terms energy: -92.721511 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -135.832868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.832868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.832868 (E_RNA) where: Base-Base interactions energy: -58.542 where: short stacking energy: -42.317 Base-Backbone interact. energy: 0.754 local terms energy: -79.886041 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: 4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -131.335156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.335156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.335156 (E_RNA) where: Base-Base interactions energy: -50.234 where: short stacking energy: -31.286 Base-Backbone interact. energy: -0.445 local terms energy: -80.656371 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -3.065 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: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -553.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397804 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.028 local terms energy: -156.499046 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -558.425175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425175 (E_RNA) where: Base-Base interactions energy: -397.583 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.049 local terms energy: -160.792579 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -44.357 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -560.459394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459394 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.164 local terms energy: -163.003966 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -27.473 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -539.342272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342272 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.023 local terms energy: -157.495876 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.127 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -467.519497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.519497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.519497 (E_RNA) where: Base-Base interactions energy: -331.546 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.491 local terms energy: -135.482887 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -415.877878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.877878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.877878 (E_RNA) where: Base-Base interactions energy: -292.891 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.020 local terms energy: -122.967221 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -353.819186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.819186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.819186 (E_RNA) where: Base-Base interactions energy: -247.600 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.499 local terms energy: -105.720223 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -219.114463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.114463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.114463 (E_RNA) where: Base-Base interactions energy: -123.387 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.496 local terms energy: -95.232218 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -148.248266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.248266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.248266 (E_RNA) where: Base-Base interactions energy: -57.715 where: short stacking energy: -50.091 Base-Backbone interact. energy: -0.804 local terms energy: -89.729245 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -132.889307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.889307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.889307 (E_RNA) where: Base-Base interactions energy: -48.064 where: short stacking energy: -24.142 Base-Backbone interact. energy: 0.542 local terms energy: -87.260768 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -559.952711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.952711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952711 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.042 local terms energy: -158.841562 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -561.024415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024415 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.002 local terms energy: -158.713092 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.493 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -548.675891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.675891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.675891 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.009 local terms energy: -152.591090 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -538.703456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.703456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703456 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.007 local terms energy: -148.734066 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -477.551155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.551155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.551155 (E_RNA) where: Base-Base interactions energy: -354.836 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.676 local terms energy: -122.038875 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -411.794755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.794755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.794755 (E_RNA) where: Base-Base interactions energy: -288.774 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.755 local terms energy: -122.265529 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -32.232 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -345.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848461 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -100.372 Base-Backbone interact. energy: -1.462 local terms energy: -100.768539 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -260.280017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.280017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.280017 (E_RNA) where: Base-Base interactions energy: -163.119 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.829 local terms energy: -96.331416 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -142.775394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.775394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.775394 (E_RNA) where: Base-Base interactions energy: -65.793 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.814 local terms energy: -76.168389 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -110.981878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.981878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.981878 (E_RNA) where: Base-Base interactions energy: -31.586 where: short stacking energy: -17.331 Base-Backbone interact. energy: -0.939 local terms energy: -78.457298 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: 9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -565.132769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132769 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.158 local terms energy: -166.746105 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -553.918031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.918031 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.213 local terms energy: -157.407159 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -558.642086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642086 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.004 local terms energy: -151.374712 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.132 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: 167 Temperature: 1.050000 Total energy: -546.540995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.540995 (E_RNA) where: Base-Base interactions energy: -391.012 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.453 local terms energy: -155.075648 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.913 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: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -485.411482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.411482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.411482 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -132.692 Base-Backbone interact. energy: -0.963 local terms energy: -134.935600 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -404.594864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.594864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.594864 (E_RNA) where: Base-Base interactions energy: -277.344 where: short stacking energy: -108.444 Base-Backbone interact. energy: -1.131 local terms energy: -126.120252 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -350.594579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.594579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594579 (E_RNA) where: Base-Base interactions energy: -209.324 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.658 local terms energy: -140.612682 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -20.338 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: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -258.780815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.780815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.780815 (E_RNA) where: Base-Base interactions energy: -149.512 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.569 local terms energy: -108.699424 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -151.670832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.670832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.670832 (E_RNA) where: Base-Base interactions energy: -54.142 where: short stacking energy: -45.813 Base-Backbone interact. energy: 0.476 local terms energy: -98.004280 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -133.765921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.765921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.765921 (E_RNA) where: Base-Base interactions energy: -52.710 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.169 local terms energy: -80.886896 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 6.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -563.566522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566522 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.002 local terms energy: -158.654822 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.706 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -574.605368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605368 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.002 local terms energy: -165.296134 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -27.611 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -552.512475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.512475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.512475 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.006 local terms energy: -154.711435 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.300 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -539.790294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790294 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.008 local terms energy: -154.097950 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -466.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.777067 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.398 local terms energy: -125.661635 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -406.743938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.743938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.743938 (E_RNA) where: Base-Base interactions energy: -283.982 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.091 local terms energy: -122.670283 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -359.450994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.450994 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -100.175 Base-Backbone interact. energy: 0.095 local terms energy: -113.198546 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -205.230536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.230536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.230536 (E_RNA) where: Base-Base interactions energy: -105.003 where: short stacking energy: -50.493 Base-Backbone interact. energy: -0.484 local terms energy: -100.758763 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -175.369132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.369132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.369132 (E_RNA) where: Base-Base interactions energy: -83.078 where: short stacking energy: -50.124 Base-Backbone interact. energy: 0.510 local terms energy: -92.801098 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -131.562352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.562352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.562352 (E_RNA) where: Base-Base interactions energy: -55.815 where: short stacking energy: -32.641 Base-Backbone interact. energy: -2.184 local terms energy: -73.563588 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -560.791801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.791801 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.002 local terms energy: -159.605051 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -48.536 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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -566.246073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246073 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.001 local terms energy: -170.068943 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -545.637424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.637424 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.067 local terms energy: -149.219899 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -539.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.998824 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.076 local terms energy: -154.221078 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -45.858 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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -469.113256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.113256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.113256 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -126.833 Base-Backbone interact. energy: -2.011 local terms energy: -133.887328 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -408.199246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.199246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.199246 (E_RNA) where: Base-Base interactions energy: -269.280 where: short stacking energy: -107.993 Base-Backbone interact. energy: -0.435 local terms energy: -138.484861 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -374.259829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.259829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.259829 (E_RNA) where: Base-Base interactions energy: -254.862 where: short stacking energy: -104.394 Base-Backbone interact. energy: -0.286 local terms energy: -119.111798 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -27.510 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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -236.758740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.758740 (E_RNA) where: Base-Base interactions energy: -139.939 where: short stacking energy: -63.172 Base-Backbone interact. energy: 1.595 local terms energy: -98.414797 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -129.591729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.591729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.591729 (E_RNA) where: Base-Base interactions energy: -58.576 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.642 local terms energy: -70.373713 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: 10.910 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -135.045810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.045810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.045810 (E_RNA) where: Base-Base interactions energy: -60.085 where: short stacking energy: -38.759 Base-Backbone interact. energy: 0.146 local terms energy: -76.286272 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -12.685 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: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -572.912199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912199 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.003 local terms energy: -162.850959 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -29.137 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -557.072722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.072722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072722 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.127 local terms energy: -165.110563 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -558.160959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.160959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160959 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.002 local terms energy: -160.977190 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -537.334020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.334020 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.272 local terms energy: -153.318801 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -466.253302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.253302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253302 (E_RNA) where: Base-Base interactions energy: -337.176 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.098 local terms energy: -128.979261 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -407.498357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.498357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.498357 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -105.658 Base-Backbone interact. energy: 2.656 local terms energy: -125.577779 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -29.751 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -353.290626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.290626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.290626 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -99.665 Base-Backbone interact. energy: 0.724 local terms energy: -116.098079 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -224.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.306516 (E_RNA) where: Base-Base interactions energy: -129.923 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.454 local terms energy: -93.929489 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -138.454086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.454086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.454086 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -51.074 Base-Backbone interact. energy: -0.853 local terms energy: -80.761033 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -17.123 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -164.280348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.280348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.280348 (E_RNA) where: Base-Base interactions energy: -88.515 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.636 local terms energy: -75.129619 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -556.184011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184011 (E_RNA) where: Base-Base interactions energy: -391.627 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.616 local terms energy: -163.941758 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -564.366909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366909 (E_RNA) where: Base-Base interactions energy: -402.994 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.371666 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -545.716882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.716882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.716882 (E_RNA) where: Base-Base interactions energy: -386.490 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.013 local terms energy: -159.213872 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -548.623318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623318 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.043 local terms energy: -154.167370 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.770 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -485.905256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905256 (E_RNA) where: Base-Base interactions energy: -348.019 where: short stacking energy: -133.803 Base-Backbone interact. energy: 2.008 local terms energy: -139.894334 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -383.671532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.671532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.671532 (E_RNA) where: Base-Base interactions energy: -284.784 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.913 local terms energy: -97.974480 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -340.112604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.112604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.112604 (E_RNA) where: Base-Base interactions energy: -229.308 where: short stacking energy: -92.140 Base-Backbone interact. energy: 0.548 local terms energy: -111.352602 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -26.420 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: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -231.374247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.374247 (E_RNA) where: Base-Base interactions energy: -133.730 where: short stacking energy: -78.475 Base-Backbone interact. energy: -0.426 local terms energy: -97.218174 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -142.404941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.404941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.404941 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -41.064 Base-Backbone interact. energy: -0.559 local terms energy: -83.907618 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -1.391 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -119.072071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.072071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.072071 (E_RNA) where: Base-Base interactions energy: -34.002 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.524 local terms energy: -84.546575 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -563.349963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349963 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.018 local terms energy: -162.037460 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -548.974048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.974048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.974048 (E_RNA) where: Base-Base interactions energy: -385.950 where: short stacking energy: -154.563 Base-Backbone interact. energy: -1.894 local terms energy: -161.129738 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -559.299456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.299456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299456 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.156 local terms energy: -161.540023 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -550.361164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361164 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.001 local terms energy: -151.135099 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -465.386864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.386864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.386864 (E_RNA) where: Base-Base interactions energy: -331.728 where: short stacking energy: -126.179 Base-Backbone interact. energy: 0.019 local terms energy: -133.677943 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -405.639885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.639885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.639885 (E_RNA) where: Base-Base interactions energy: -277.520 where: short stacking energy: -105.105 Base-Backbone interact. energy: -0.458 local terms energy: -128.633876 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -331.869275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.869275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.869275 (E_RNA) where: Base-Base interactions energy: -225.624 where: short stacking energy: -82.175 Base-Backbone interact. energy: -1.290 local terms energy: -104.954873 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -222.658660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.658660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.658660 (E_RNA) where: Base-Base interactions energy: -122.717 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.228 local terms energy: -99.713780 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -11.713 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -130.102902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.102902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.102902 (E_RNA) where: Base-Base interactions energy: -49.894 where: short stacking energy: -29.064 Base-Backbone interact. energy: -0.216 local terms energy: -79.992204 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: 1.399 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -125.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.745330 (E_RNA) where: Base-Base interactions energy: -52.040 where: short stacking energy: -32.124 Base-Backbone interact. energy: 0.042 local terms energy: -73.747413 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: 4.917 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -568.373695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.373695 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.007 local terms energy: -157.604548 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -560.371781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371781 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.674 local terms energy: -154.576005 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -545.926535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926535 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.002 local terms energy: -151.059851 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -546.657462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657462 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.015 local terms energy: -152.999545 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -464.805078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.805078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.805078 (E_RNA) where: Base-Base interactions energy: -326.184 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.707 local terms energy: -138.189134 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -409.528858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.528858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.528858 (E_RNA) where: Base-Base interactions energy: -284.949 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.819 local terms energy: -123.801805 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -346.545044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.545044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.545044 (E_RNA) where: Base-Base interactions energy: -232.617 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.557 local terms energy: -113.370874 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -220.722216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.722216 (E_RNA) where: Base-Base interactions energy: -128.443 where: short stacking energy: -69.689 Base-Backbone interact. energy: -1.396 local terms energy: -90.883275 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -143.840140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.840140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.840140 (E_RNA) where: Base-Base interactions energy: -59.774 where: short stacking energy: -52.964 Base-Backbone interact. energy: -1.543 local terms energy: -82.522874 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -156.146742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.146742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.146742 (E_RNA) where: Base-Base interactions energy: -68.762 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.441 local terms energy: -86.943432 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -569.034482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.034482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.034482 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -157.787614 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -548.848261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.848261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.848261 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.000 local terms energy: -156.059809 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -546.633983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.633983 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.007 local terms energy: -154.985782 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -536.917392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917392 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.122 local terms energy: -143.948081 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -464.687173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.687173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.687173 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -125.171 Base-Backbone interact. energy: -0.585 local terms energy: -129.899285 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -413.635927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.635927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.635927 (E_RNA) where: Base-Base interactions energy: -293.775 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.858 local terms energy: -119.003067 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -30.442 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -361.294908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.294908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.294908 (E_RNA) where: Base-Base interactions energy: -236.777 where: short stacking energy: -106.547 Base-Backbone interact. energy: -0.207 local terms energy: -124.311064 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -208.859232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.859232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.859232 (E_RNA) where: Base-Base interactions energy: -105.198 where: short stacking energy: -51.332 Base-Backbone interact. energy: -1.694 local terms energy: -101.967812 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -4.023 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -137.309631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.309631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.309631 (E_RNA) where: Base-Base interactions energy: -45.285 where: short stacking energy: -32.803 Base-Backbone interact. energy: -0.875 local terms energy: -91.149105 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -1.015 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -123.675464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.675464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.675464 (E_RNA) where: Base-Base interactions energy: -50.054 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.636 local terms energy: -72.985613 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -7.333 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -567.554673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554673 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.001 local terms energy: -168.198090 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.607 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -558.650404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650404 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.002 local terms energy: -166.686398 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -552.500798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.500798 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.003 local terms energy: -163.954355 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.903 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: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -536.052937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.052937 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.036 local terms energy: -142.147476 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -470.101314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.101314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101314 (E_RNA) where: Base-Base interactions energy: -338.754 where: short stacking energy: -128.574 Base-Backbone interact. energy: 0.180 local terms energy: -131.527002 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.991 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: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -440.952856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.952856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.952856 (E_RNA) where: Base-Base interactions energy: -309.770 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.752 local terms energy: -130.431051 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -342.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.841487 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.675 local terms energy: -123.388982 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -212.245259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.245259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.245259 (E_RNA) where: Base-Base interactions energy: -106.741 where: short stacking energy: -63.926 Base-Backbone interact. energy: -0.148 local terms energy: -105.356730 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -223.374024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.374024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.374024 (E_RNA) where: Base-Base interactions energy: -133.886 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.738 local terms energy: -89.058769 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -119.370625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.370625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.370625 (E_RNA) where: Base-Base interactions energy: -38.554 where: short stacking energy: -34.846 Base-Backbone interact. energy: 0.769 local terms energy: -81.585476 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -568.509129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.509129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509129 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.123 local terms energy: -164.285728 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -554.974127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.974127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974127 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.025 local terms energy: -155.646814 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -554.920809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920809 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.136 local terms energy: -152.660088 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -537.093014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.093014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093014 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.001 local terms energy: -136.510093 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -474.876443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.876443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.876443 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -133.308 Base-Backbone interact. energy: 0.308 local terms energy: -136.879246 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -412.416557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.416557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.416557 (E_RNA) where: Base-Base interactions energy: -296.437 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.267 local terms energy: -115.713334 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -322.900713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.900713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.900713 (E_RNA) where: Base-Base interactions energy: -211.992 where: short stacking energy: -94.290 Base-Backbone interact. energy: 1.169 local terms energy: -112.077872 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -238.317111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.317111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.317111 (E_RNA) where: Base-Base interactions energy: -129.397 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.266 local terms energy: -109.758669 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -237.359013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.359013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.359013 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -79.125 Base-Backbone interact. energy: 1.693 local terms energy: -92.138626 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -127.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.444191 (E_RNA) where: Base-Base interactions energy: -46.567 where: short stacking energy: -31.133 Base-Backbone interact. energy: 4.147 local terms energy: -86.028447 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -10.402 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: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -555.768849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768849 (E_RNA) where: Base-Base interactions energy: -398.015 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.004 local terms energy: -157.749396 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -44.833 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: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -557.092082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.092082 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.156 local terms energy: -154.051454 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -547.271443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271443 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.035 local terms energy: -155.315757 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -543.707433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707433 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -152.554 Base-Backbone interact. energy: 0.738 local terms energy: -153.090642 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -18.514 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -462.804955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.804955 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.511 local terms energy: -132.869752 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -426.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.552563 (E_RNA) where: Base-Base interactions energy: -302.725 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.405 local terms energy: -123.422908 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -337.720129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.720129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.720129 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -89.951 Base-Backbone interact. energy: -0.290 local terms energy: -118.556428 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -248.404466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.404466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.404466 (E_RNA) where: Base-Base interactions energy: -153.359 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.878 local terms energy: -94.167432 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -184.986411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.986411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.986411 (E_RNA) where: Base-Base interactions energy: -97.584 where: short stacking energy: -57.846 Base-Backbone interact. energy: 0.627 local terms energy: -88.029315 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -9.568 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -118.017437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.017437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.017437 (E_RNA) where: Base-Base interactions energy: -41.650 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.893 local terms energy: -75.474496 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -567.054809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054809 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.004 local terms energy: -164.046419 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -562.748528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.748528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748528 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.000 local terms energy: -170.330871 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.795 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -553.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583740 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.414395 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -531.384956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.384956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.384956 (E_RNA) where: Base-Base interactions energy: -378.197 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.646 local terms energy: -152.542271 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -424.921850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.921850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.921850 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -106.972 Base-Backbone interact. energy: -0.622 local terms energy: -120.971056 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -23.445 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -449.081196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.081196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.081196 (E_RNA) where: Base-Base interactions energy: -311.583 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.480 local terms energy: -137.018267 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -27.420 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -326.935817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.935817 (E_RNA) where: Base-Base interactions energy: -203.898 where: short stacking energy: -88.381 Base-Backbone interact. energy: -0.343 local terms energy: -122.694343 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -17.259 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -252.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.659529 (E_RNA) where: Base-Base interactions energy: -151.119 where: short stacking energy: -61.214 Base-Backbone interact. energy: -0.471 local terms energy: -101.070380 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -197.286861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.286861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.286861 (E_RNA) where: Base-Base interactions energy: -101.924 where: short stacking energy: -54.292 Base-Backbone interact. energy: -0.244 local terms energy: -95.314686 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -124.025325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.025325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.025325 (E_RNA) where: Base-Base interactions energy: -49.151 where: short stacking energy: -29.466 Base-Backbone interact. energy: -0.499 local terms energy: -74.492585 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: 3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -559.780727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780727 (E_RNA) where: Base-Base interactions energy: -404.435 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.003 local terms energy: -155.342990 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -564.148157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148157 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.004 local terms energy: -161.829284 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -548.460614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460614 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.124 local terms energy: -153.274494 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -540.521162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.521162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521162 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.255 local terms energy: -151.079251 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -22.896 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -437.265934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.265934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.265934 (E_RNA) where: Base-Base interactions energy: -305.791 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.657 local terms energy: -130.818124 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -29.867 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: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -446.302374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.302374 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -129.069 Base-Backbone interact. energy: 1.317 local terms energy: -134.672301 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -381.240726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.240726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.240726 (E_RNA) where: Base-Base interactions energy: -257.857 where: short stacking energy: -100.387 Base-Backbone interact. energy: 1.023 local terms energy: -124.406059 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -262.994901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.994901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.994901 (E_RNA) where: Base-Base interactions energy: -166.840 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.032 local terms energy: -96.122571 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -194.304172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.304172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.304172 (E_RNA) where: Base-Base interactions energy: -100.429 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.470 local terms energy: -93.405248 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -116.855861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.855861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.855861 (E_RNA) where: Base-Base interactions energy: -40.581 where: short stacking energy: -32.557 Base-Backbone interact. energy: 1.658 local terms energy: -77.933220 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -568.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529576 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.298 local terms energy: -159.287616 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -18.995 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -567.247702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247702 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.002 local terms energy: -160.537382 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -553.289048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289048 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.582 local terms energy: -154.486511 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.460 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -544.498581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.498581 (E_RNA) where: Base-Base interactions energy: -395.311 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.290 local terms energy: -148.897614 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -454.878643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.878643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.878643 (E_RNA) where: Base-Base interactions energy: -323.299 where: short stacking energy: -125.405 Base-Backbone interact. energy: -2.250 local terms energy: -129.341261 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -422.460816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.460816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.460816 (E_RNA) where: Base-Base interactions energy: -288.763 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.811 local terms energy: -132.886880 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -36.393 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: 180 Temperature: 1.200000 Total energy: -362.816322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.816322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.816322 (E_RNA) where: Base-Base interactions energy: -232.265 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.577 local terms energy: -129.974786 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -24.039 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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -279.522177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.522177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.522177 (E_RNA) where: Base-Base interactions energy: -182.119 where: short stacking energy: -87.671 Base-Backbone interact. energy: 0.370 local terms energy: -98.015960 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -184.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.638066 (E_RNA) where: Base-Base interactions energy: -93.974 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.801 local terms energy: -89.890545 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -128.555532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.555532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.555532 (E_RNA) where: Base-Base interactions energy: -41.644 where: short stacking energy: -35.628 Base-Backbone interact. energy: -0.303 local terms energy: -86.608067 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -567.411688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411688 (E_RNA) where: Base-Base interactions energy: -406.288 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.002 local terms energy: -161.121262 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -572.241844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.241844 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.003 local terms energy: -165.068590 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -560.212475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212475 (E_RNA) where: Base-Base interactions energy: -401.845 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.453 local terms energy: -157.913734 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.763 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -554.786311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.786311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786311 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.003 local terms energy: -153.974711 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -51.151 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: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -462.312634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.312634 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.337 local terms energy: -124.677496 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -421.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.901196 (E_RNA) where: Base-Base interactions energy: -308.325 where: short stacking energy: -111.362 Base-Backbone interact. energy: -1.122 local terms energy: -112.454497 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -354.365865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.365865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365865 (E_RNA) where: Base-Base interactions energy: -231.994 where: short stacking energy: -97.410 Base-Backbone interact. energy: 0.353 local terms energy: -122.724739 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.299 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -236.337963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.337963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.337963 (E_RNA) where: Base-Base interactions energy: -122.003 where: short stacking energy: -60.813 Base-Backbone interact. energy: -0.049 local terms energy: -114.286003 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -213.449604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.449604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449604 (E_RNA) where: Base-Base interactions energy: -129.228 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.862 local terms energy: -83.359592 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -123.025963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.025963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.025963 (E_RNA) where: Base-Base interactions energy: -46.299 where: short stacking energy: -41.390 Base-Backbone interact. energy: -1.247 local terms energy: -75.480050 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -571.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264173 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -156.973584 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.448 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: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -560.927338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927338 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.173 local terms energy: -165.268031 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -548.673940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.673940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673940 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.042 local terms energy: -153.797937 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.866 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -553.626166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626166 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.630610 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -475.910222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.910222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910222 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -127.020 Base-Backbone interact. energy: -0.982 local terms energy: -128.625380 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -31.009 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -430.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.600085 (E_RNA) where: Base-Base interactions energy: -292.291 where: short stacking energy: -111.567 Base-Backbone interact. energy: 1.039 local terms energy: -139.348343 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -330.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.534028 (E_RNA) where: Base-Base interactions energy: -210.157 where: short stacking energy: -95.803 Base-Backbone interact. energy: 0.332 local terms energy: -120.709099 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -240.612618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.612618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.612618 (E_RNA) where: Base-Base interactions energy: -140.233 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.620 local terms energy: -99.759515 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -133.915092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.915092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.915092 (E_RNA) where: Base-Base interactions energy: -50.676 where: short stacking energy: -32.919 Base-Backbone interact. energy: 0.075 local terms energy: -83.313529 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: 1.138 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -180.728168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.728168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.728168 (E_RNA) where: Base-Base interactions energy: -106.954 where: short stacking energy: -62.352 Base-Backbone interact. energy: -0.616 local terms energy: -74.127951 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -571.308777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.308777 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.004 local terms energy: -158.651346 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -559.690108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.690108 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.005 local terms energy: -154.756465 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -533.329222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329222 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.007 local terms energy: -149.303411 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -549.516536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.516536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.516536 (E_RNA) where: Base-Base interactions energy: -394.068 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.056 local terms energy: -155.906159 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.739 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: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -460.435433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.435433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435433 (E_RNA) where: Base-Base interactions energy: -335.730 where: short stacking energy: -139.428 Base-Backbone interact. energy: 3.200 local terms energy: -127.904860 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -426.540316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.540316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.540316 (E_RNA) where: Base-Base interactions energy: -285.965 where: short stacking energy: -114.279 Base-Backbone interact. energy: 1.617 local terms energy: -142.192776 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -31.494 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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -317.465360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.465360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.465360 (E_RNA) where: Base-Base interactions energy: -204.267 where: short stacking energy: -77.058 Base-Backbone interact. energy: -1.709 local terms energy: -111.488557 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -260.414810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.414810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.414810 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -68.153 Base-Backbone interact. energy: -0.672 local terms energy: -104.673844 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -143.306137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.306137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.306137 (E_RNA) where: Base-Base interactions energy: -65.389 where: short stacking energy: -38.772 Base-Backbone interact. energy: -1.487 local terms energy: -76.430237 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -160.061768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.061768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.061768 (E_RNA) where: Base-Base interactions energy: -80.411 where: short stacking energy: -44.272 Base-Backbone interact. energy: 0.436 local terms energy: -80.086127 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -569.322653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322653 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.005 local terms energy: -167.929978 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -563.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.428695 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.045 local terms energy: -170.718787 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.934 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: 2.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -546.857379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.857379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.857379 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.004 local terms energy: -144.931117 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -533.543201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.543201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.543201 (E_RNA) where: Base-Base interactions energy: -381.803 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.738943 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -456.019874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.019874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.019874 (E_RNA) where: Base-Base interactions energy: -325.399 where: short stacking energy: -120.555 Base-Backbone interact. energy: 0.570 local terms energy: -131.374524 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -415.065783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.065783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.065783 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.874 local terms energy: -114.455459 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -316.130688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130688 (E_RNA) where: Base-Base interactions energy: -200.133 where: short stacking energy: -93.705 Base-Backbone interact. energy: -0.969 local terms energy: -115.708344 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -258.328242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.328242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.328242 (E_RNA) where: Base-Base interactions energy: -156.598 where: short stacking energy: -63.738 Base-Backbone interact. energy: 1.638 local terms energy: -103.368724 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -187.794700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.794700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.794700 (E_RNA) where: Base-Base interactions energy: -114.275 where: short stacking energy: -46.827 Base-Backbone interact. energy: 4.396 local terms energy: -77.916265 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -5.189 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -127.033656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.033656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.033656 (E_RNA) where: Base-Base interactions energy: -46.559 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.907 local terms energy: -79.566762 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: 7.582 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -571.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714757 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.001 local terms energy: -165.616782 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -555.489585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.489585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.489585 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.838635 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -556.917850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917850 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.003 local terms energy: -155.185891 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -530.786980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.786980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.786980 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.123 local terms energy: -148.518180 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -460.811257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.811257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.811257 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.622 local terms energy: -130.991113 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -442.888407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.888407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.888407 (E_RNA) where: Base-Base interactions energy: -306.451 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.659 local terms energy: -135.777780 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -357.191578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.191578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.191578 (E_RNA) where: Base-Base interactions energy: -249.577 where: short stacking energy: -97.149 Base-Backbone interact. energy: -0.006 local terms energy: -109.216127 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -265.172473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.172473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.172473 (E_RNA) where: Base-Base interactions energy: -157.512 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.061 local terms energy: -107.599798 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -9.715 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -200.286310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.286310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.286310 (E_RNA) where: Base-Base interactions energy: -112.015 where: short stacking energy: -53.120 Base-Backbone interact. energy: -0.532 local terms energy: -87.738880 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -131.557100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.557100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.557100 (E_RNA) where: Base-Base interactions energy: -36.350 where: short stacking energy: -36.104 Base-Backbone interact. energy: 0.104 local terms energy: -95.310891 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -571.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367932 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.412 local terms energy: -162.551603 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -552.503437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503437 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.012 local terms energy: -151.662012 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -544.611311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611311 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.001 local terms energy: -150.451310 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -555.275831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.275831 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.005 local terms energy: -170.128187 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -458.595179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.595179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.595179 (E_RNA) where: Base-Base interactions energy: -328.624 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.762 local terms energy: -129.209092 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -426.704441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.704441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.704441 (E_RNA) where: Base-Base interactions energy: -311.470 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.306 local terms energy: -115.795247 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -360.769687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.769687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.769687 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.152 local terms energy: -107.846088 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -257.490694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.490694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.490694 (E_RNA) where: Base-Base interactions energy: -160.223 where: short stacking energy: -72.347 Base-Backbone interact. energy: -1.068 local terms energy: -96.199999 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -146.022980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.022980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.022980 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -36.018 Base-Backbone interact. energy: 1.205 local terms energy: -84.137538 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: 4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -152.916531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.916531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.916531 (E_RNA) where: Base-Base interactions energy: -82.861 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.764 local terms energy: -69.290819 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: 8.912 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: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -567.652630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652630 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.289 local terms energy: -162.882095 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.666 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -552.730865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.730865 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.628 local terms energy: -156.545511 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -548.282912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.282912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282912 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.407 local terms energy: -162.941651 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.395 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -543.226125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.226125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.226125 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.014 local terms energy: -160.538053 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.170 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: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -464.397476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.397476 (E_RNA) where: Base-Base interactions energy: -333.913 where: short stacking energy: -123.381 Base-Backbone interact. energy: 1.752 local terms energy: -132.236498 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -428.990318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990318 (E_RNA) where: Base-Base interactions energy: -299.101 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.138 local terms energy: -129.750800 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -383.529353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.529353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.529353 (E_RNA) where: Base-Base interactions energy: -273.980 where: short stacking energy: -93.153 Base-Backbone interact. energy: 0.918 local terms energy: -110.970854 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -263.376259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.376259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.376259 (E_RNA) where: Base-Base interactions energy: -157.829 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.119 local terms energy: -105.428270 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.421809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.421809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.421809 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -45.680 Base-Backbone interact. energy: 0.440 local terms energy: -83.829893 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -164.345299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.345299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.345299 (E_RNA) where: Base-Base interactions energy: -88.147 where: short stacking energy: -44.039 Base-Backbone interact. energy: -0.008 local terms energy: -76.190627 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: 3.790 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -557.293925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293925 (E_RNA) where: Base-Base interactions energy: -394.286 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.281 local terms energy: -162.727296 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -563.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568867 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -159.898523 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -562.802548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802548 (E_RNA) where: Base-Base interactions energy: -399.479 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.042 local terms energy: -163.281459 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.234 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: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -539.137436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.137436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137436 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.017 local terms energy: -160.474364 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -484.146042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.146042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146042 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -128.843 Base-Backbone interact. energy: -0.529 local terms energy: -146.347324 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -421.582974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.582974 (E_RNA) where: Base-Base interactions energy: -293.806 where: short stacking energy: -114.963 Base-Backbone interact. energy: -0.952 local terms energy: -128.014310 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -385.979837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.979837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.979837 (E_RNA) where: Base-Base interactions energy: -275.453 where: short stacking energy: -104.423 Base-Backbone interact. energy: -1.594 local terms energy: -109.204041 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -293.799443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.799443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.799443 (E_RNA) where: Base-Base interactions energy: -188.768 where: short stacking energy: -92.582 Base-Backbone interact. energy: -0.766 local terms energy: -104.264933 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -20.869 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -167.744548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.744548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.744548 (E_RNA) where: Base-Base interactions energy: -71.242 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.305 local terms energy: -96.197931 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -127.990107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.990107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.990107 (E_RNA) where: Base-Base interactions energy: -51.980 where: short stacking energy: -37.270 Base-Backbone interact. energy: 0.964 local terms energy: -76.973988 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -1.042 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: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -556.513568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513568 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.701 local terms energy: -155.986122 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.575 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -561.246035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.246035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.246035 (E_RNA) where: Base-Base interactions energy: -400.300 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.001 local terms energy: -160.945799 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -545.130111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130111 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.001 local terms energy: -153.681032 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.244 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -509.777919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.777919 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.266 local terms energy: -140.311343 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -38.025 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -539.474331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.474331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474331 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.131 local terms energy: -147.591734 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -416.830886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.830886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.830886 (E_RNA) where: Base-Base interactions energy: -300.357 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.503 local terms energy: -115.970963 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -375.193333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.193333 (E_RNA) where: Base-Base interactions energy: -249.625 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.121 local terms energy: -125.446905 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -275.144700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.144700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.144700 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.264 local terms energy: -92.837266 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -132.420461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.420461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.420461 (E_RNA) where: Base-Base interactions energy: -50.593 where: short stacking energy: -29.144 Base-Backbone interact. energy: -1.288 local terms energy: -80.539728 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: 6.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -145.579327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.579327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.579327 (E_RNA) where: Base-Base interactions energy: -58.892 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.008 local terms energy: -86.679360 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -575.341043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341043 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.289435 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -550.841546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.841546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.841546 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.001 local terms energy: -159.025980 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -543.523559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.523559 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.013 local terms energy: -156.188238 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -501.540376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.540376 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.908 local terms energy: -133.636819 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -527.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.385986 (E_RNA) where: Base-Base interactions energy: -382.119 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.038 local terms energy: -145.229883 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -420.675412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.675412 (E_RNA) where: Base-Base interactions energy: -301.714 where: short stacking energy: -115.009 Base-Backbone interact. energy: 0.741 local terms energy: -119.702879 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -31.765 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -386.730925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.730925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.730925 (E_RNA) where: Base-Base interactions energy: -271.661 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.043 local terms energy: -115.027140 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -331.701162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.701162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701162 (E_RNA) where: Base-Base interactions energy: -209.426 where: short stacking energy: -85.816 Base-Backbone interact. energy: 1.965 local terms energy: -124.239982 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -151.141338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.141338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.141338 (E_RNA) where: Base-Base interactions energy: -75.238 where: short stacking energy: -36.279 Base-Backbone interact. energy: 0.100 local terms energy: -76.684788 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: 4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -141.134227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.134227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.134227 (E_RNA) where: Base-Base interactions energy: -58.004 where: short stacking energy: -33.968 Base-Backbone interact. energy: -0.141 local terms energy: -83.179367 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.349 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: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -571.757107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757107 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.410 local terms energy: -169.586507 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -27.857 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -547.861006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861006 (E_RNA) where: Base-Base interactions energy: -395.512 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.000 local terms energy: -152.348712 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -47.062 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -551.608641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.608641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608641 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.001 local terms energy: -156.741890 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -550.197461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197461 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.150 local terms energy: -152.509169 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.167 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: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -502.282693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.282693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.282693 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.921 local terms energy: -130.284413 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -412.434984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434984 (E_RNA) where: Base-Base interactions energy: -277.912 where: short stacking energy: -110.749 Base-Backbone interact. energy: -0.023 local terms energy: -134.499736 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -406.619150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.619150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.619150 (E_RNA) where: Base-Base interactions energy: -287.364 where: short stacking energy: -118.512 Base-Backbone interact. energy: 1.034 local terms energy: -120.289153 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -425.596048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.596048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.596048 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -118.802 Base-Backbone interact. energy: 0.177 local terms energy: -132.238521 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -30.575 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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -150.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.468380 (E_RNA) where: Base-Base interactions energy: -66.906 where: short stacking energy: -31.808 Base-Backbone interact. energy: -0.431 local terms energy: -83.287277 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -134.563683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.563683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.563683 (E_RNA) where: Base-Base interactions energy: -34.925 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.374 local terms energy: -99.264722 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -567.009912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009912 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.003 local terms energy: -161.361759 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -554.566658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.566658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566658 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.633 local terms energy: -154.254268 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.197 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: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -550.025596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025596 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.011 local terms energy: -154.320635 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -547.168974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168974 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -152.552 Base-Backbone interact. energy: 1.418 local terms energy: -151.530351 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.941 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: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -495.661901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.661901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661901 (E_RNA) where: Base-Base interactions energy: -358.351 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.782 local terms energy: -136.861077 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -411.225832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.225832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.225832 (E_RNA) where: Base-Base interactions energy: -283.906 where: short stacking energy: -104.219 Base-Backbone interact. energy: -1.184 local terms energy: -126.464006 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -447.032354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.032354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.032354 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -129.925 Base-Backbone interact. energy: -0.568 local terms energy: -128.014141 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -389.827186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827186 (E_RNA) where: Base-Base interactions energy: -276.438 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.752 local terms energy: -115.121268 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -149.164173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.164173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.164173 (E_RNA) where: Base-Base interactions energy: -55.598 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.569 local terms energy: -92.997713 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -127.011959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.011959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.011959 (E_RNA) where: Base-Base interactions energy: -49.328 where: short stacking energy: -25.326 Base-Backbone interact. energy: 1.182 local terms energy: -81.095093 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: 8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -559.569319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.569319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.569319 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.002 local terms energy: -161.688572 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -564.979106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979106 (E_RNA) where: Base-Base interactions energy: -394.245 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.001 local terms energy: -170.733089 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -26.184 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -547.642624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642624 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.012 local terms energy: -163.527542 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -549.427768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427768 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.004 local terms energy: -147.153245 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -510.534159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.534159 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -141.591 Base-Backbone interact. energy: 1.404 local terms energy: -145.348538 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -473.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.189017 (E_RNA) where: Base-Base interactions energy: -344.963 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.203 local terms energy: -128.023240 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -427.990717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.990717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.990717 (E_RNA) where: Base-Base interactions energy: -298.288 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.216 local terms energy: -129.486512 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -400.723527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.723527 (E_RNA) where: Base-Base interactions energy: -286.502 where: short stacking energy: -96.289 Base-Backbone interact. energy: 0.652 local terms energy: -114.873155 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -27.846 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: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -163.343587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.343587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.343587 (E_RNA) where: Base-Base interactions energy: -86.526 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.398 local terms energy: -76.418950 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -11.774 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: 10, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -134.210745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.210745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.210745 (E_RNA) where: Base-Base interactions energy: -53.485 where: short stacking energy: -35.002 Base-Backbone interact. energy: 1.687 local terms energy: -82.413253 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -566.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.822120 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.176986 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -563.570219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570219 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.456 local terms energy: -158.573163 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.342 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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -550.474213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474213 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.042 local terms energy: -162.167691 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.695634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.695634 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.005 local terms energy: -160.066317 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -466.560923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560923 (E_RNA) where: Base-Base interactions energy: -340.254 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.127 local terms energy: -126.179780 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -494.873814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873814 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.329 local terms energy: -131.346046 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -400.828373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.828373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.828373 (E_RNA) where: Base-Base interactions energy: -285.080 where: short stacking energy: -112.108 Base-Backbone interact. energy: -0.351 local terms energy: -115.397496 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -30.819 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: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -389.156345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.156345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.156345 (E_RNA) where: Base-Base interactions energy: -271.569 where: short stacking energy: -97.848 Base-Backbone interact. energy: 0.307 local terms energy: -117.895168 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -221.366807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.366807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.366807 (E_RNA) where: Base-Base interactions energy: -131.475 where: short stacking energy: -53.535 Base-Backbone interact. energy: -0.609 local terms energy: -89.283583 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -3.583 tors. eta vs tors. theta energy: -10.861 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -135.784623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.784623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.784623 (E_RNA) where: Base-Base interactions energy: -67.440 where: short stacking energy: -33.306 Base-Backbone interact. energy: 0.300 local terms energy: -68.656294 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: 10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -569.530901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530901 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.017 local terms energy: -164.937047 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -561.596085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.596085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596085 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.001 local terms energy: -165.163462 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -559.668155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.668155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668155 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.604 local terms energy: -165.661705 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -541.084642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.084642 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.022 local terms energy: -151.203595 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -490.226683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.226683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.226683 (E_RNA) where: Base-Base interactions energy: -344.813 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.109 local terms energy: -145.304996 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -476.890597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.890597 (E_RNA) where: Base-Base interactions energy: -344.340 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.266 local terms energy: -132.284656 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -410.513397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.513397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.513397 (E_RNA) where: Base-Base interactions energy: -292.878 where: short stacking energy: -113.887 Base-Backbone interact. energy: -1.439 local terms energy: -116.195574 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -31.740 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -398.486776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.486776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.486776 (E_RNA) where: Base-Base interactions energy: -272.798 where: short stacking energy: -104.183 Base-Backbone interact. energy: -0.792 local terms energy: -124.897340 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -189.467097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.467097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.467097 (E_RNA) where: Base-Base interactions energy: -93.238 where: short stacking energy: -54.444 Base-Backbone interact. energy: 1.181 local terms energy: -97.409267 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -128.235630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.235630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.235630 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.435 local terms energy: -75.812569 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -5.764 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -571.998352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998352 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.123 local terms energy: -164.776008 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -566.301733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301733 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.004 local terms energy: -157.696075 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -554.766014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.766014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766014 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.003 local terms energy: -163.019857 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -46.529 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: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -537.058823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.058823 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.014 local terms energy: -154.246390 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.298 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: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -481.543782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.543782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.543782 (E_RNA) where: Base-Base interactions energy: -343.327 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.212 local terms energy: -138.004907 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -40.544 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -481.089889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.089889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089889 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.352 local terms energy: -119.394286 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -417.918466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.918466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.918466 (E_RNA) where: Base-Base interactions energy: -289.859 where: short stacking energy: -103.754 Base-Backbone interact. energy: 1.926 local terms energy: -129.985554 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -31.426 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -417.490886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.490886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.490886 (E_RNA) where: Base-Base interactions energy: -294.344 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.447 local terms energy: -122.700738 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -34.846 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -211.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.410197 (E_RNA) where: Base-Base interactions energy: -105.858 where: short stacking energy: -55.960 Base-Backbone interact. energy: 0.872 local terms energy: -106.424236 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -121.373953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.373953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.373953 (E_RNA) where: Base-Base interactions energy: -45.111 where: short stacking energy: -35.385 Base-Backbone interact. energy: -0.358 local terms energy: -75.904127 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -566.145276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.145276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.145276 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.002 local terms energy: -163.103955 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -564.995935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995935 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.009 local terms energy: -161.479792 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -546.854123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854123 (E_RNA) where: Base-Base interactions energy: -393.357 where: short stacking energy: -151.767 Base-Backbone interact. energy: 0.007 local terms energy: -153.681912 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -539.830752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830752 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.071 local terms energy: -149.126487 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -470.903596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.903596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.903596 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -131.865 Base-Backbone interact. energy: 3.133 local terms energy: -130.129638 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -22.838 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -492.088823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.088823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.088823 (E_RNA) where: Base-Base interactions energy: -354.874 where: short stacking energy: -135.685 Base-Backbone interact. energy: 1.055 local terms energy: -138.270096 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -34.456 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -427.879247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.879247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.879247 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -116.586 Base-Backbone interact. energy: 1.023 local terms energy: -120.365076 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -426.504022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.504022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.504022 (E_RNA) where: Base-Base interactions energy: -289.316 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.294 local terms energy: -136.893666 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -207.474458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.474458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.474458 (E_RNA) where: Base-Base interactions energy: -107.279 where: short stacking energy: -57.283 Base-Backbone interact. energy: -0.773 local terms energy: -99.422674 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -136.725984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.725984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.725984 (E_RNA) where: Base-Base interactions energy: -56.439 where: short stacking energy: -44.314 Base-Backbone interact. energy: -1.650 local terms energy: -78.637021 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -0.147 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -566.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026176 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.345 local terms energy: -166.104301 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -562.390236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390236 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.280 local terms energy: -155.488789 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.369 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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -546.165305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165305 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -144.909 Base-Backbone interact. energy: 0.799 local terms energy: -165.102330 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -548.081848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.081848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.081848 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.008 local terms energy: -153.218863 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -25.813 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: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -500.256951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.256951 (E_RNA) where: Base-Base interactions energy: -356.888 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.353 local terms energy: -143.015788 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -433.329775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.329775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.329775 (E_RNA) where: Base-Base interactions energy: -316.717 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.236 local terms energy: -116.376852 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -424.117954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.117954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.117954 (E_RNA) where: Base-Base interactions energy: -299.229 where: short stacking energy: -104.107 Base-Backbone interact. energy: 0.126 local terms energy: -125.015544 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -386.764913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764913 (E_RNA) where: Base-Base interactions energy: -285.161 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.619 local terms energy: -101.216641 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -133.741760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.741760 (E_RNA) where: Base-Base interactions energy: -46.090 where: short stacking energy: -35.092 Base-Backbone interact. energy: 0.459 local terms energy: -88.111081 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: 7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -199.004502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.004502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.004502 (E_RNA) where: Base-Base interactions energy: -105.091 where: short stacking energy: -47.377 Base-Backbone interact. energy: -1.203 local terms energy: -92.710616 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -570.428501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428501 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.003 local terms energy: -168.114035 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -29.740 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -556.080972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080972 (E_RNA) where: Base-Base interactions energy: -392.569 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.306 local terms energy: -163.880050 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -562.549708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549708 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.002 local terms energy: -162.746574 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.646 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -546.591024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.591024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591024 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.157 local terms energy: -153.019002 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -489.723122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.723122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723122 (E_RNA) where: Base-Base interactions energy: -355.543 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.143 local terms energy: -134.036824 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -448.599466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.599466 (E_RNA) where: Base-Base interactions energy: -316.242 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.283 local terms energy: -132.074720 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -30.214 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -413.396320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.396320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.396320 (E_RNA) where: Base-Base interactions energy: -284.994 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.680 local terms energy: -127.722125 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -418.965982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.965982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.965982 (E_RNA) where: Base-Base interactions energy: -293.056 where: short stacking energy: -117.601 Base-Backbone interact. energy: 0.836 local terms energy: -126.877874 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -205.007287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.007287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.007287 (E_RNA) where: Base-Base interactions energy: -105.631 where: short stacking energy: -65.345 Base-Backbone interact. energy: 0.663 local terms energy: -100.038896 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -200.596069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.596069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.596069 (E_RNA) where: Base-Base interactions energy: -105.197 where: short stacking energy: -51.768 Base-Backbone interact. energy: -0.669 local terms energy: -94.729901 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -561.874803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874803 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.001 local terms energy: -168.675324 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -567.581166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581166 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.094381 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -27.255 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: 200 Temperature: 1.000000 Total energy: -556.260338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.260338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.260338 (E_RNA) where: Base-Base interactions energy: -393.800 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.001 local terms energy: -162.460033 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -545.361713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.361713 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.042 local terms energy: -151.526564 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -485.644788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.644788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644788 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -127.271 Base-Backbone interact. energy: 0.302 local terms energy: -134.628277 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -452.738783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.738783 (E_RNA) where: Base-Base interactions energy: -325.850 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.027 local terms energy: -126.860977 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -34.986 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -415.216295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.216295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.216295 (E_RNA) where: Base-Base interactions energy: -286.229 where: short stacking energy: -106.530 Base-Backbone interact. energy: -0.220 local terms energy: -128.767101 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -417.876604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.876604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.876604 (E_RNA) where: Base-Base interactions energy: -304.538 where: short stacking energy: -111.741 Base-Backbone interact. energy: 0.179 local terms energy: -113.518175 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -171.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.131474 (E_RNA) where: Base-Base interactions energy: -85.098 where: short stacking energy: -43.918 Base-Backbone interact. energy: -0.866 local terms energy: -85.167580 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -179.751158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.751158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.751158 (E_RNA) where: Base-Base interactions energy: -92.770 where: short stacking energy: -44.424 Base-Backbone interact. energy: 1.609 local terms energy: -88.590427 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -566.035865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035865 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.042 local terms energy: -164.622363 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -562.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046201 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.321 local terms energy: -154.241168 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -554.032742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032742 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.115 local terms energy: -151.825434 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -25.347 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: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -538.242456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242456 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -155.186 Base-Backbone interact. energy: 0.636 local terms energy: -154.777767 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -506.463522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463522 (E_RNA) where: Base-Base interactions energy: -361.385 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.127 local terms energy: -144.951736 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -34.418 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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -464.085377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.085377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.085377 (E_RNA) where: Base-Base interactions energy: -327.635 where: short stacking energy: -132.321 Base-Backbone interact. energy: -0.362 local terms energy: -136.087654 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.477 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -397.290337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.290337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290337 (E_RNA) where: Base-Base interactions energy: -273.792 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.210 local terms energy: -123.288811 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -416.723148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.723148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.723148 (E_RNA) where: Base-Base interactions energy: -308.191 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.123 local terms energy: -108.409136 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -28.396 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: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -148.138886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.138886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.138886 (E_RNA) where: Base-Base interactions energy: -65.149 where: short stacking energy: -32.361 Base-Backbone interact. energy: -0.399 local terms energy: -82.590551 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: 6.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -137.879590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.879590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.879590 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -32.197 Base-Backbone interact. energy: -0.018 local terms energy: -87.851416 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -1.818 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -565.996325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996325 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.014 local terms energy: -158.835624 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.549 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -565.147178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.147178 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.041 local terms energy: -163.725494 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -554.211303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.211303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211303 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.017 local terms energy: -151.437247 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -550.757181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757181 (E_RNA) where: Base-Base interactions energy: -387.422 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.005 local terms energy: -163.330282 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -492.489853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.489853 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.688 local terms energy: -134.247103 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -475.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.935848 (E_RNA) where: Base-Base interactions energy: -341.926 where: short stacking energy: -135.459 Base-Backbone interact. energy: 2.618 local terms energy: -136.628401 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -434.014148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.014148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.014148 (E_RNA) where: Base-Base interactions energy: -301.641 where: short stacking energy: -106.772 Base-Backbone interact. energy: -1.001 local terms energy: -131.372508 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -358.165629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.165629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.165629 (E_RNA) where: Base-Base interactions energy: -259.120 where: short stacking energy: -97.016 Base-Backbone interact. energy: 0.526 local terms energy: -99.571184 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -154.467744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.467744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.467744 (E_RNA) where: Base-Base interactions energy: -61.683 where: short stacking energy: -53.332 Base-Backbone interact. energy: -1.654 local terms energy: -92.989154 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -126.962553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.962553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.962553 (E_RNA) where: Base-Base interactions energy: -43.060 where: short stacking energy: -27.456 Base-Backbone interact. energy: -0.489 local terms energy: -83.413598 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -7.937 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -571.110227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110227 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -166.735 Base-Backbone interact. energy: 0.127 local terms energy: -162.742045 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -553.940328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.940328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940328 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.732 local terms energy: -160.452763 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -560.785327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785327 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.044 local terms energy: -159.824365 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -542.354835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354835 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.015 local terms energy: -161.308794 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -494.728590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.728590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.728590 (E_RNA) where: Base-Base interactions energy: -357.466 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.334 local terms energy: -136.928528 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -474.381842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.381842 (E_RNA) where: Base-Base interactions energy: -347.434 where: short stacking energy: -128.972 Base-Backbone interact. energy: 0.033 local terms energy: -126.980996 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -31.550 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: 203 Temperature: 1.200000 Total energy: -426.153221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.153221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.153221 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -106.783 Base-Backbone interact. energy: 1.914 local terms energy: -123.480555 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -31.119 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -313.332402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.332402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.332402 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.277 local terms energy: -97.524935 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.390 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: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -138.505541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.505541 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -40.505 Base-Backbone interact. energy: -1.106 local terms energy: -80.751894 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: 5.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -140.924700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.924700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.924700 (E_RNA) where: Base-Base interactions energy: -64.130 where: short stacking energy: -37.981 Base-Backbone interact. energy: -0.468 local terms energy: -76.326780 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -1.092 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: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -564.379754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379754 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.367 local terms energy: -158.525399 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -564.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076968 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.789 local terms energy: -161.821753 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.705 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -564.420826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.420826 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.433839 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -544.250990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250990 (E_RNA) where: Base-Base interactions energy: -391.989 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.160 local terms energy: -152.102201 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.807 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -487.394976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.394976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.394976 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.817 local terms energy: -144.499201 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -486.710696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710696 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.203 local terms energy: -131.157264 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -37.072 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -402.536832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.536832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.536832 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.083 local terms energy: -124.756873 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -29.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -318.691778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.691778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691778 (E_RNA) where: Base-Base interactions energy: -218.489 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.165 local terms energy: -100.037224 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -120.979644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.979644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.979644 (E_RNA) where: Base-Base interactions energy: -40.171 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.816 local terms energy: -79.992566 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: 6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -126.262492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.262492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.262492 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.387 local terms energy: -78.909119 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -561.703224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.703224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.703224 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.003 local terms energy: -158.859358 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.865 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -570.689179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689179 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.238 local terms energy: -165.035264 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -551.975636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975636 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.003 local terms energy: -160.503363 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.106 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: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -554.028779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028779 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.040 local terms energy: -162.323315 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -490.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.750929 (E_RNA) where: Base-Base interactions energy: -349.766 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.074 local terms energy: -140.911051 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -395.032321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.032321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.032321 (E_RNA) where: Base-Base interactions energy: -276.046 where: short stacking energy: -100.629 Base-Backbone interact. energy: -0.536 local terms energy: -118.450269 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -457.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677422 (E_RNA) where: Base-Base interactions energy: -335.669 where: short stacking energy: -128.804 Base-Backbone interact. energy: 0.130 local terms energy: -122.138263 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -318.299668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.299668 (E_RNA) where: Base-Base interactions energy: -197.678 where: short stacking energy: -87.828 Base-Backbone interact. energy: -0.228 local terms energy: -120.393739 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -126.598284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.598284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.598284 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -30.941 Base-Backbone interact. energy: 0.323 local terms energy: -87.151546 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -134.663747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.663747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.663747 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -37.253 Base-Backbone interact. energy: -0.632 local terms energy: -86.413128 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: 2.646 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -560.339645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.339645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339645 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.123 local terms energy: -155.058308 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -577.690302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690302 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.001 local terms energy: -164.300429 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -557.295097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.295097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295097 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.002 local terms energy: -155.648092 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -543.638524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.638524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.638524 (E_RNA) where: Base-Base interactions energy: -389.605 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.042 local terms energy: -153.991505 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -17.869 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -498.418486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.418486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418486 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -134.572 Base-Backbone interact. energy: 0.106 local terms energy: -143.967377 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -377.124977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124977 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -89.262 Base-Backbone interact. energy: 0.037 local terms energy: -114.905219 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -458.059653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.059653 (E_RNA) where: Base-Base interactions energy: -324.417 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.615 local terms energy: -133.028411 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -324.803897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.803897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.803897 (E_RNA) where: Base-Base interactions energy: -210.168 where: short stacking energy: -86.052 Base-Backbone interact. energy: 1.028 local terms energy: -115.663716 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -22.843 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -149.824317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.824317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.824317 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -43.970 Base-Backbone interact. energy: -1.311 local terms energy: -92.778201 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -135.771305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.771305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.771305 (E_RNA) where: Base-Base interactions energy: -50.043 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.456 local terms energy: -85.271952 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -572.412983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412983 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.000 local terms energy: -164.063192 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -567.011401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.011401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.011401 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.003 local terms energy: -166.856884 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -556.088869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088869 (E_RNA) where: Base-Base interactions energy: -397.869 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.002 local terms energy: -158.469713 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -551.641161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.641161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.641161 (E_RNA) where: Base-Base interactions energy: -395.928 where: short stacking energy: -160.954 Base-Backbone interact. energy: -0.001 local terms energy: -155.712605 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -46.492 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -496.450427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450427 (E_RNA) where: Base-Base interactions energy: -360.269 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.551 local terms energy: -135.629922 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -471.320468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.320468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.320468 (E_RNA) where: Base-Base interactions energy: -341.390 where: short stacking energy: -124.383 Base-Backbone interact. energy: 1.331 local terms energy: -131.261750 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -320.808201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.808201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.808201 (E_RNA) where: Base-Base interactions energy: -211.307 where: short stacking energy: -82.545 Base-Backbone interact. energy: -0.711 local terms energy: -108.789715 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -320.273491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273491 (E_RNA) where: Base-Base interactions energy: -215.469 where: short stacking energy: -95.878 Base-Backbone interact. energy: 1.225 local terms energy: -106.029260 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -134.576237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.576237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.576237 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -39.151 Base-Backbone interact. energy: -0.623 local terms energy: -91.560889 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -136.548535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.548535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.548535 (E_RNA) where: Base-Base interactions energy: -55.074 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.364 local terms energy: -81.401715 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.933 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: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -575.347601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347601 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.044 local terms energy: -165.887668 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -568.616668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616668 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.157 local terms energy: -171.294499 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -551.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523346 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.001 local terms energy: -157.011970 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -553.565329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.565329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.565329 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.587 local terms energy: -159.700794 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -28.656 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: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -478.004946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.004946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.004946 (E_RNA) where: Base-Base interactions energy: -349.160 where: short stacking energy: -132.180 Base-Backbone interact. energy: 0.043 local terms energy: -128.887989 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -488.044027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044027 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.553 local terms energy: -133.952211 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -38.723 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: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -311.784954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.784954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784954 (E_RNA) where: Base-Base interactions energy: -200.422 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.268 local terms energy: -111.095402 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -12.297 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -258.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.622519 (E_RNA) where: Base-Base interactions energy: -182.769 where: short stacking energy: -71.680 Base-Backbone interact. energy: 1.945 local terms energy: -77.798141 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -7.328 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -149.862932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.862932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.862932 (E_RNA) where: Base-Base interactions energy: -61.135 where: short stacking energy: -57.230 Base-Backbone interact. energy: 0.008 local terms energy: -88.735386 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -7.117 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: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -140.829834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.829834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.829834 (E_RNA) where: Base-Base interactions energy: -52.931 where: short stacking energy: -39.520 Base-Backbone interact. energy: -0.202 local terms energy: -87.696821 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -571.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399813 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.073 local terms energy: -167.643839 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -559.157180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157180 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.054 local terms energy: -157.578549 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -546.786787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786787 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.123 local terms energy: -152.106076 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -541.505826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.505826 (E_RNA) where: Base-Base interactions energy: -387.240 where: short stacking energy: -154.064 Base-Backbone interact. energy: 1.837 local terms energy: -156.102353 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -494.857196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857196 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.192 local terms energy: -137.878033 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -454.647304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.647304 (E_RNA) where: Base-Base interactions energy: -318.127 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.655 local terms energy: -135.864547 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -35.504 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: 209 Temperature: 1.200000 Total energy: -331.935337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.935337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.935337 (E_RNA) where: Base-Base interactions energy: -212.554 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.610 local terms energy: -118.771054 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -25.633 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -307.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.445228 (E_RNA) where: Base-Base interactions energy: -193.522 where: short stacking energy: -79.663 Base-Backbone interact. energy: 0.785 local terms energy: -114.707920 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -136.497648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.497648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.497648 (E_RNA) where: Base-Base interactions energy: -50.129 where: short stacking energy: -41.909 Base-Backbone interact. energy: -0.585 local terms energy: -85.784001 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -2.357 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -125.722086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.722086 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -41.067 Base-Backbone interact. energy: 1.500 local terms energy: -76.952904 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -559.250532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.250532 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.919019 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -556.243415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.243415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243415 (E_RNA) where: Base-Base interactions energy: -395.109 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.247 local terms energy: -160.887643 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.944 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: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -557.963114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.963114 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.051 local terms energy: -156.454968 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -550.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.910373 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.004 local terms energy: -158.469655 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.089 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: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -490.288357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.288357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.288357 (E_RNA) where: Base-Base interactions energy: -361.154 where: short stacking energy: -146.034 Base-Backbone interact. energy: 0.288 local terms energy: -129.422333 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -488.979757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.979757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.979757 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.802 local terms energy: -131.484255 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.327 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -314.392918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.392918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.392918 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -80.029 Base-Backbone interact. energy: -0.439 local terms energy: -110.035836 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -289.214817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.214817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.214817 (E_RNA) where: Base-Base interactions energy: -190.114 where: short stacking energy: -69.934 Base-Backbone interact. energy: 1.236 local terms energy: -100.337111 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -137.138299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.138299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.138299 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.068 local terms energy: -90.125980 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: 1.314 tors. eta vs tors. theta energy: -7.648 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -137.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.976649 (E_RNA) where: Base-Base interactions energy: -49.604 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.480 local terms energy: -87.892269 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -9.285 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -572.430373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430373 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.000 local terms energy: -162.396200 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -568.430079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430079 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.003 local terms energy: -172.175297 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -544.423539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423539 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.010 local terms energy: -152.021685 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -46.551 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -546.594693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594693 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -153.244 Base-Backbone interact. energy: 0.173 local terms energy: -156.213237 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.473 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: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -470.083019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.083019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.083019 (E_RNA) where: Base-Base interactions energy: -334.738 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.538 local terms energy: -134.806745 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -496.171425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.171425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.171425 (E_RNA) where: Base-Base interactions energy: -367.796 where: short stacking energy: -135.249 Base-Backbone interact. energy: -0.138 local terms energy: -128.237012 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -324.640416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.640416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.640416 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.492 local terms energy: -113.280846 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -276.158908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.158908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.158908 (E_RNA) where: Base-Base interactions energy: -185.408 where: short stacking energy: -73.999 Base-Backbone interact. energy: 0.980 local terms energy: -91.730401 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -11.609 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -142.131814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.131814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.131814 (E_RNA) where: Base-Base interactions energy: -53.221 where: short stacking energy: -35.074 Base-Backbone interact. energy: -1.030 local terms energy: -87.880164 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -124.425200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.425200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.425200 (E_RNA) where: Base-Base interactions energy: -35.642 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.285 local terms energy: -88.497724 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -12.222 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -562.123549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.123549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123549 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -168.096501 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -568.764557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764557 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.762 local terms energy: -161.524059 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -24.064 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -548.695539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695539 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.050 local terms energy: -160.203444 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -535.691546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.691546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.691546 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.466 local terms energy: -152.905724 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -481.075952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075952 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -133.844 Base-Backbone interact. energy: 0.321 local terms energy: -127.209202 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -32.380 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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -495.161208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.161208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.161208 (E_RNA) where: Base-Base interactions energy: -349.732 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.897 local terms energy: -144.531621 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -341.695997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.695997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.695997 (E_RNA) where: Base-Base interactions energy: -229.311 where: short stacking energy: -82.712 Base-Backbone interact. energy: 0.880 local terms energy: -113.265152 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -284.622385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.622385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.622385 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.400 local terms energy: -94.774966 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -141.288670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.288670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.288670 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.654 local terms energy: -92.741304 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -131.227007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.227007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.227007 (E_RNA) where: Base-Base interactions energy: -43.544 where: short stacking energy: -32.939 Base-Backbone interact. energy: 1.548 local terms energy: -89.287350 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -565.665274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665274 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.042 local terms energy: -159.144347 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -559.293348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.293348 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.413 local terms energy: -161.805025 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -535.462157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.462157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462157 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.004 local terms energy: -152.265403 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -44.743 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -542.856226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.856226 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.003 local terms energy: -153.187149 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -484.790348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.790348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.790348 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -132.602 Base-Backbone interact. energy: 0.854 local terms energy: -127.641719 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -32.969 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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -486.066363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.066363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.066363 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.679 local terms energy: -132.124309 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -333.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.397562 (E_RNA) where: Base-Base interactions energy: -219.326 where: short stacking energy: -100.892 Base-Backbone interact. energy: -0.336 local terms energy: -114.790321 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -288.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.523587 (E_RNA) where: Base-Base interactions energy: -188.468 where: short stacking energy: -72.428 Base-Backbone interact. energy: 1.402 local terms energy: -101.458181 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -173.024553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.024553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.024553 (E_RNA) where: Base-Base interactions energy: -77.315 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.193 local terms energy: -96.849730 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -131.497987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.497987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.497987 (E_RNA) where: Base-Base interactions energy: -42.770 where: short stacking energy: -25.530 Base-Backbone interact. energy: 0.150 local terms energy: -88.878057 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: 8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -569.655812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655812 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.001 local terms energy: -168.101063 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -554.729996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729996 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.576 local terms energy: -156.530711 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -553.876124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.876124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876124 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.017 local terms energy: -162.271896 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -27.793 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -532.666928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.666928 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -153.223 Base-Backbone interact. energy: 1.050 local terms energy: -141.632172 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -492.390492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.390492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.390492 (E_RNA) where: Base-Base interactions energy: -345.488 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.800 local terms energy: -146.102981 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -481.379056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.379056 (E_RNA) where: Base-Base interactions energy: -346.138 where: short stacking energy: -127.597 Base-Backbone interact. energy: 0.196 local terms energy: -135.437332 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -33.490 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -326.324587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.324587 (E_RNA) where: Base-Base interactions energy: -224.223 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.118 local terms energy: -101.984456 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -272.393354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.393354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.393354 (E_RNA) where: Base-Base interactions energy: -170.465 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.399 local terms energy: -101.528683 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -14.426 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -179.096316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.096316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.096316 (E_RNA) where: Base-Base interactions energy: -87.725 where: short stacking energy: -48.187 Base-Backbone interact. energy: -0.724 local terms energy: -90.647196 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -2.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -129.808746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.808746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.808746 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -27.350 Base-Backbone interact. energy: 0.384 local terms energy: -87.007282 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -577.079167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079167 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.000 local terms energy: -165.086274 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -562.535137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.535137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.535137 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.003 local terms energy: -164.957825 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -551.765269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.765269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765269 (E_RNA) where: Base-Base interactions energy: -399.171 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.007 local terms energy: -152.586948 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -526.916249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.916249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.916249 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.090 local terms energy: -152.427029 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -497.602723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.602723 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.845 local terms energy: -140.805311 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -37.923 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -478.291295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.291295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.291295 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.962 local terms energy: -143.149092 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -315.772853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.772853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.772853 (E_RNA) where: Base-Base interactions energy: -204.911 where: short stacking energy: -85.661 Base-Backbone interact. energy: -1.534 local terms energy: -109.328370 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -264.360739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.360739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.360739 (E_RNA) where: Base-Base interactions energy: -168.492 where: short stacking energy: -73.998 Base-Backbone interact. energy: -0.350 local terms energy: -95.518884 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -140.635942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.635942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.635942 (E_RNA) where: Base-Base interactions energy: -61.201 where: short stacking energy: -30.212 Base-Backbone interact. energy: -0.588 local terms energy: -78.846816 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: 2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -124.338334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.338334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.338334 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.559 local terms energy: -86.321093 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: 2.766 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: 216 Temperature: 0.900000 Total energy: -567.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959048 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.000 local terms energy: -164.387605 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -20.993 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: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -556.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813327 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.053 local terms energy: -165.605609 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -543.008136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008136 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.239 local terms energy: -147.412028 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -541.091082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.091082 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -147.795 Base-Backbone interact. energy: -0.007 local terms energy: -149.134231 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.523 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: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -482.419994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.419994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.419994 (E_RNA) where: Base-Base interactions energy: -339.675 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.116 local terms energy: -142.629271 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -34.560 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: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -489.644339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.644339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.644339 (E_RNA) where: Base-Base interactions energy: -351.505 where: short stacking energy: -126.727 Base-Backbone interact. energy: -1.373 local terms energy: -136.766268 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -286.238569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.238569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.238569 (E_RNA) where: Base-Base interactions energy: -190.832 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.196 local terms energy: -95.210434 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -313.364395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.364395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.364395 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -81.490 Base-Backbone interact. energy: -1.230 local terms energy: -104.323234 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -138.034432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.034432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.034432 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -36.419 Base-Backbone interact. energy: -0.684 local terms energy: -79.762872 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -1.117 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -137.303269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.303269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.303269 (E_RNA) where: Base-Base interactions energy: -45.635 where: short stacking energy: -35.926 Base-Backbone interact. energy: -0.169 local terms energy: -91.499105 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -10.708 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: 217 Temperature: 0.900000 Total energy: -566.040561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.040561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040561 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.007 local terms energy: -159.900176 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -557.866479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866479 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.024 local terms energy: -154.831261 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -537.206782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206782 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.129 local terms energy: -151.495012 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.800 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: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -540.231446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.231446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.231446 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.005 local terms energy: -157.612189 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -506.485673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.485673 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.744 local terms energy: -151.469313 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -488.460488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.460488 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -126.993 Base-Backbone interact. energy: -1.012 local terms energy: -132.420979 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -32.319 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: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -263.114903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.114903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.114903 (E_RNA) where: Base-Base interactions energy: -162.563 where: short stacking energy: -69.900 Base-Backbone interact. energy: -0.848 local terms energy: -99.702997 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.486 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -323.791511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791511 (E_RNA) where: Base-Base interactions energy: -215.980 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.104 local terms energy: -107.707721 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -150.190039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.190039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.190039 (E_RNA) where: Base-Base interactions energy: -66.327 where: short stacking energy: -32.755 Base-Backbone interact. energy: -1.120 local terms energy: -82.743472 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -1.142 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: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -132.494841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.494841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.494841 (E_RNA) where: Base-Base interactions energy: -55.521 where: short stacking energy: -43.757 Base-Backbone interact. energy: 1.009 local terms energy: -77.982413 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -0.079 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -573.214505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214505 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.239 local terms energy: -163.011134 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -557.777175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.777175 (E_RNA) where: Base-Base interactions energy: -400.524 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.001 local terms energy: -157.251847 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.097 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -560.414648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414648 (E_RNA) where: Base-Base interactions energy: -397.485 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.002 local terms energy: -162.927599 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -528.566913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566913 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.295 local terms energy: -150.290164 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -476.548136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.548136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.548136 (E_RNA) where: Base-Base interactions energy: -335.761 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.984 local terms energy: -139.802565 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -496.590336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.590336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.590336 (E_RNA) where: Base-Base interactions energy: -361.056 where: short stacking energy: -133.656 Base-Backbone interact. energy: -1.281 local terms energy: -134.252520 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -339.668503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.668503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.668503 (E_RNA) where: Base-Base interactions energy: -226.878 where: short stacking energy: -91.254 Base-Backbone interact. energy: 0.088 local terms energy: -112.878844 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -24.827 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: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -253.858121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.858121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.858121 (E_RNA) where: Base-Base interactions energy: -156.487 where: short stacking energy: -75.938 Base-Backbone interact. energy: -1.819 local terms energy: -95.552183 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -124.479692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.479692 (E_RNA) where: Base-Base interactions energy: -38.661 where: short stacking energy: -37.471 Base-Backbone interact. energy: -1.122 local terms energy: -84.696276 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -9.631 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: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -125.031752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.031752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.031752 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -29.257 Base-Backbone interact. energy: -0.753 local terms energy: -78.122762 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: 2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -570.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688287 (E_RNA) where: Base-Base interactions energy: -405.918 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.888 local terms energy: -163.882195 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -557.735908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735908 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.049 local terms energy: -167.507323 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -565.185581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.185581 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.001 local terms energy: -159.680865 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.890 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -532.617684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.617684 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.011 local terms energy: -157.176914 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -478.010969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.010969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.010969 (E_RNA) where: Base-Base interactions energy: -347.953 where: short stacking energy: -130.176 Base-Backbone interact. energy: 0.524 local terms energy: -130.582117 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -37.524 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -491.225286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225286 (E_RNA) where: Base-Base interactions energy: -347.187 where: short stacking energy: -128.580 Base-Backbone interact. energy: -1.254 local terms energy: -142.784887 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -334.662164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.662164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662164 (E_RNA) where: Base-Base interactions energy: -217.291 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.044 local terms energy: -117.327011 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -269.841722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.841722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.841722 (E_RNA) where: Base-Base interactions energy: -157.683 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.356 local terms energy: -111.802158 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -16.464 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: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -148.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.221185 (E_RNA) where: Base-Base interactions energy: -56.568 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.359 local terms energy: -91.293468 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -4.056 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: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -128.697122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.697122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.697122 (E_RNA) where: Base-Base interactions energy: -46.381 where: short stacking energy: -41.463 Base-Backbone interact. energy: 0.308 local terms energy: -82.623759 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -570.656916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656916 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.026 local terms energy: -161.788533 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -557.706525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706525 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.004 local terms energy: -164.900190 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -48.169 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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -557.623620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623620 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.014 local terms energy: -156.313544 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.302 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: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -533.370914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.370914 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -144.809 Base-Backbone interact. energy: -0.001 local terms energy: -153.568727 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -511.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.306983 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -142.719 Base-Backbone interact. energy: 0.534 local terms energy: -143.360596 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -487.448144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.448144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448144 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.703 local terms energy: -129.589746 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -37.235 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: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -333.000162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.000162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.000162 (E_RNA) where: Base-Base interactions energy: -224.780 where: short stacking energy: -100.593 Base-Backbone interact. energy: -0.488 local terms energy: -107.732831 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -21.423 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: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -272.740680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.740680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.740680 (E_RNA) where: Base-Base interactions energy: -179.159 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.964 local terms energy: -92.616978 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -155.149419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.149419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.149419 (E_RNA) where: Base-Base interactions energy: -86.467 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.736 local terms energy: -67.946801 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -133.662077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662077 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.341 local terms energy: -69.594650 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -565.831344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831344 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.241 local terms energy: -164.523415 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -565.601871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601871 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.098 local terms energy: -164.926984 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -555.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232836 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.123 local terms energy: -158.354235 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.176 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -502.170030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.170030 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -143.489 Base-Backbone interact. energy: 0.367 local terms energy: -145.780332 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -527.480027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480027 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.225 local terms energy: -142.429592 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -41.765 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -494.931451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931451 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -137.379 Base-Backbone interact. energy: -1.642 local terms energy: -126.922302 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -42.536 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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -317.201676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.201676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.201676 (E_RNA) where: Base-Base interactions energy: -210.098 where: short stacking energy: -83.752 Base-Backbone interact. energy: 0.429 local terms energy: -107.533464 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -187.985855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.985855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.985855 (E_RNA) where: Base-Base interactions energy: -109.949 where: short stacking energy: -55.724 Base-Backbone interact. energy: -0.286 local terms energy: -77.750492 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -204.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.695311 (E_RNA) where: Base-Base interactions energy: -103.942 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.481 local terms energy: -100.272005 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -14.746 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: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -139.935855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.935855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.935855 (E_RNA) where: Base-Base interactions energy: -56.254 where: short stacking energy: -41.725 Base-Backbone interact. energy: -0.155 local terms energy: -83.526190 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -567.782666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.782666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.782666 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.006 local terms energy: -162.079301 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.439 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: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -554.933596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.933596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.933596 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.001 local terms energy: -156.726504 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -552.010726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.010726 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.070 local terms energy: -157.764352 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -498.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717331 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -138.460 Base-Backbone interact. energy: 1.061 local terms energy: -138.260984 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.126 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -536.412040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.412040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.412040 (E_RNA) where: Base-Base interactions energy: -385.945 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.005 local terms energy: -150.462198 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -492.181452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.181452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.181452 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -130.926 Base-Backbone interact. energy: -1.439 local terms energy: -141.381823 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -334.338784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.338784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.338784 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.246 local terms energy: -105.776935 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -219.508477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.508477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.508477 (E_RNA) where: Base-Base interactions energy: -127.148 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.230 local terms energy: -92.130334 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -225.799239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.799239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.799239 (E_RNA) where: Base-Base interactions energy: -122.963 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.117 local terms energy: -102.719883 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -129.112892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.112892 (E_RNA) where: Base-Base interactions energy: -64.433 where: short stacking energy: -47.926 Base-Backbone interact. energy: 0.389 local terms energy: -65.391243 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -17.034 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: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -567.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657290 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.005 local terms energy: -167.081273 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.318 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -555.730948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730948 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.005 local terms energy: -155.143671 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -559.836183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836183 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -157.626 Base-Backbone interact. energy: 1.644 local terms energy: -158.214819 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -528.062914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.062914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062914 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.246 local terms energy: -148.892078 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.272 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: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -481.624810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.624810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.624810 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -125.911 Base-Backbone interact. energy: 4.735 local terms energy: -144.468224 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -480.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890921 (E_RNA) where: Base-Base interactions energy: -345.151 where: short stacking energy: -126.594 Base-Backbone interact. energy: -1.606 local terms energy: -134.134535 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -335.637314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.637314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.637314 (E_RNA) where: Base-Base interactions energy: -220.586 where: short stacking energy: -90.620 Base-Backbone interact. energy: 0.255 local terms energy: -115.306858 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -268.335243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.335243 (E_RNA) where: Base-Base interactions energy: -165.748 where: short stacking energy: -76.686 Base-Backbone interact. energy: -1.051 local terms energy: -101.536563 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -204.899765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.899765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.899765 (E_RNA) where: Base-Base interactions energy: -108.455 where: short stacking energy: -44.483 Base-Backbone interact. energy: -0.527 local terms energy: -95.916919 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -9.072 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -125.162415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.162415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.162415 (E_RNA) where: Base-Base interactions energy: -49.116 where: short stacking energy: -43.873 Base-Backbone interact. energy: -0.141 local terms energy: -75.905337 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -2.367 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -561.606189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606189 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.441 local terms energy: -151.776359 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.915 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: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -566.086268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086268 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.001 local terms energy: -150.704907 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -562.004358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004358 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.004 local terms energy: -165.811770 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -22.757 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -535.596660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596660 (E_RNA) where: Base-Base interactions energy: -374.258 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.169 local terms energy: -161.169093 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.446 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -500.406412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406412 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.786 local terms energy: -132.638789 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -452.521309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.521309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.521309 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -128.603 Base-Backbone interact. energy: 3.016 local terms energy: -132.207296 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -301.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.494861 (E_RNA) where: Base-Base interactions energy: -203.244 where: short stacking energy: -81.546 Base-Backbone interact. energy: 0.364 local terms energy: -98.614995 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -323.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279204 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.619 local terms energy: -98.602984 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -198.837555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.837555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.837555 (E_RNA) where: Base-Base interactions energy: -102.910 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.444 local terms energy: -95.484050 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -140.347078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.347078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.347078 (E_RNA) where: Base-Base interactions energy: -51.650 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.908 local terms energy: -87.789079 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -557.938712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.938712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938712 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.001 local terms energy: -161.780207 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -563.994291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994291 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -160.772918 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -553.305571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.305571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.305571 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -154.433 Base-Backbone interact. energy: 0.041 local terms energy: -159.514585 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -527.675463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.675463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.675463 (E_RNA) where: Base-Base interactions energy: -389.537 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.002 local terms energy: -138.136024 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -494.848855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.848855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.848855 (E_RNA) where: Base-Base interactions energy: -359.165 where: short stacking energy: -128.992 Base-Backbone interact. energy: -1.024 local terms energy: -134.660146 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.208 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -473.728162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728162 (E_RNA) where: Base-Base interactions energy: -349.420 where: short stacking energy: -133.669 Base-Backbone interact. energy: 2.104 local terms energy: -126.412276 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -36.128 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -314.600648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.600648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.600648 (E_RNA) where: Base-Base interactions energy: -202.978 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.270 local terms energy: -111.352789 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -334.944650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.944650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.944650 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -81.802 Base-Backbone interact. energy: -0.306 local terms energy: -103.610871 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -154.878254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.878254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.878254 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -42.769 Base-Backbone interact. energy: -0.055 local terms energy: -89.968736 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -129.653556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.653556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.653556 (E_RNA) where: Base-Base interactions energy: -55.331 where: short stacking energy: -41.409 Base-Backbone interact. energy: 2.301 local terms energy: -76.623714 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -574.978010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.978010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.978010 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.000 local terms energy: -168.786505 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -25.593 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: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -550.838458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.838458 (E_RNA) where: Base-Base interactions energy: -394.528 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.009 local terms energy: -156.301123 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.959 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -558.014716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014716 (E_RNA) where: Base-Base interactions energy: -396.218 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.222 local terms energy: -161.575004 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.392 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -550.562312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562312 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.038 local terms energy: -158.697333 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -489.158698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.158698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.158698 (E_RNA) where: Base-Base interactions energy: -349.697 where: short stacking energy: -132.627 Base-Backbone interact. energy: 1.778 local terms energy: -141.239043 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -38.909 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -493.456684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.456684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.456684 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.049 local terms energy: -139.934938 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -305.080609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.080609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.080609 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -72.049 Base-Backbone interact. energy: -1.073 local terms energy: -103.432620 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -320.010639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.010639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.010639 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.278 local terms energy: -104.801044 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -127.074936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.074936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.074936 (E_RNA) where: Base-Base interactions energy: -41.155 where: short stacking energy: -25.538 Base-Backbone interact. energy: -0.863 local terms energy: -85.134781 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: 6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -127.915979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.915979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.915979 (E_RNA) where: Base-Base interactions energy: -49.317 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.577 local terms energy: -78.022073 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -3.022 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -568.357611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357611 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.005 local terms energy: -162.349418 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -46.998 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -564.934323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934323 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.001 local terms energy: -167.934198 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -547.576101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576101 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.003 local terms energy: -147.355480 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.152 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -543.702696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.702696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702696 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.005 local terms energy: -157.727567 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -475.333502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.333502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.333502 (E_RNA) where: Base-Base interactions energy: -339.199 where: short stacking energy: -127.450 Base-Backbone interact. energy: -0.644 local terms energy: -135.490403 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -36.652 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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -494.429802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429802 (E_RNA) where: Base-Base interactions energy: -359.814 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.873 local terms energy: -134.111497 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -327.874459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.874459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.874459 (E_RNA) where: Base-Base interactions energy: -202.493 where: short stacking energy: -67.022 Base-Backbone interact. energy: -1.119 local terms energy: -124.262600 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -22.366 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -289.098786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.098786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.098786 (E_RNA) where: Base-Base interactions energy: -180.584 where: short stacking energy: -79.442 Base-Backbone interact. energy: -0.251 local terms energy: -108.264150 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -148.652327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.652327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.652327 (E_RNA) where: Base-Base interactions energy: -61.268 where: short stacking energy: -56.240 Base-Backbone interact. energy: -0.396 local terms energy: -86.988434 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -140.883690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.883690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.883690 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -35.207 Base-Backbone interact. energy: 0.233 local terms energy: -75.344088 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: 5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -570.148270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148270 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.204732 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -563.179879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179879 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.001 local terms energy: -165.560637 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.912 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: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -538.208681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208681 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.008 local terms energy: -145.346245 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -549.265136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265136 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.001 local terms energy: -152.564910 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -506.360663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.360663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.360663 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -142.312 Base-Backbone interact. energy: 0.968 local terms energy: -139.948863 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -458.430348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.430348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.430348 (E_RNA) where: Base-Base interactions energy: -333.638 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.771 local terms energy: -124.021937 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -306.546960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.546960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.546960 (E_RNA) where: Base-Base interactions energy: -199.214 where: short stacking energy: -85.795 Base-Backbone interact. energy: -0.248 local terms energy: -109.826410 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -261.218822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.218822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.218822 (E_RNA) where: Base-Base interactions energy: -169.315 where: short stacking energy: -74.149 Base-Backbone interact. energy: 0.344 local terms energy: -92.247191 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -149.843925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.843925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.843925 (E_RNA) where: Base-Base interactions energy: -58.727 where: short stacking energy: -34.717 Base-Backbone interact. energy: 0.131 local terms energy: -91.248593 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: 0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -139.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.622431 (E_RNA) where: Base-Base interactions energy: -59.973 where: short stacking energy: -39.863 Base-Backbone interact. energy: -0.056 local terms energy: -79.592872 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -567.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816231 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.004 local terms energy: -157.965615 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.664 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: 229 Temperature: 0.950000 Total energy: -563.719123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719123 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.064 local terms energy: -162.877018 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -552.171111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171111 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.014 local terms energy: -159.743371 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -552.678570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678570 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.001 local terms energy: -162.519933 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.429 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: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -512.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.934551 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.983 local terms energy: -144.266333 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -478.293801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.293801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.293801 (E_RNA) where: Base-Base interactions energy: -348.584 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.088 local terms energy: -129.621402 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -34.040 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: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -310.511183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.511183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.511183 (E_RNA) where: Base-Base interactions energy: -195.208 where: short stacking energy: -92.149 Base-Backbone interact. energy: -2.046 local terms energy: -113.257024 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -247.260515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.260515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.260515 (E_RNA) where: Base-Base interactions energy: -143.044 where: short stacking energy: -56.606 Base-Backbone interact. energy: 0.507 local terms energy: -104.723361 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -140.256159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.256159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.256159 (E_RNA) where: Base-Base interactions energy: -57.977 where: short stacking energy: -44.507 Base-Backbone interact. energy: 1.841 local terms energy: -86.419145 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -10.452 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: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -129.506213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.506213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.506213 (E_RNA) where: Base-Base interactions energy: -44.894 where: short stacking energy: -41.802 Base-Backbone interact. energy: 2.630 local terms energy: -87.241766 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: 0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -559.963456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.963456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963456 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.081 local terms energy: -157.373453 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.356 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -572.902166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.902166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902166 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.000 local terms energy: -161.993207 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.813 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -555.058759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058759 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.007 local terms energy: -154.298178 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -545.028885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028885 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.003 local terms energy: -150.004274 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -492.915295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915295 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -140.363 Base-Backbone interact. energy: -1.522 local terms energy: -135.200430 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -501.396734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396734 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -148.427 Base-Backbone interact. energy: 0.924 local terms energy: -129.016639 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -316.447071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.447071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.447071 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.163 local terms energy: -120.592913 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -262.982821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.982821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.982821 (E_RNA) where: Base-Base interactions energy: -158.698 where: short stacking energy: -71.150 Base-Backbone interact. energy: -1.044 local terms energy: -103.240379 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -151.390080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.390080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.390080 (E_RNA) where: Base-Base interactions energy: -76.797 where: short stacking energy: -56.767 Base-Backbone interact. energy: -0.385 local terms energy: -74.207975 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -15.665 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -127.529536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.529536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.529536 (E_RNA) where: Base-Base interactions energy: -39.532 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.967 local terms energy: -87.030623 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: 3.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -572.333884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333884 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.025 local terms energy: -167.485377 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -555.999974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999974 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.001 local terms energy: -162.439826 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -27.250 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -556.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756243 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.132 local terms energy: -154.658340 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -46.670 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -537.082228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.082228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082228 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.177 local terms energy: -152.874819 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -514.524290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.524290 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.525 local terms energy: -148.841518 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -496.803518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.803518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.803518 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -141.190 Base-Backbone interact. energy: -1.368 local terms energy: -131.979755 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -307.982228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.982228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.982228 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -83.715 Base-Backbone interact. energy: -2.304 local terms energy: -114.442618 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -262.640384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640384 (E_RNA) where: Base-Base interactions energy: -171.006 where: short stacking energy: -63.135 Base-Backbone interact. energy: -0.113 local terms energy: -91.521796 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -7.443 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -137.907880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.907880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.907880 (E_RNA) where: Base-Base interactions energy: -58.350 where: short stacking energy: -32.095 Base-Backbone interact. energy: 2.037 local terms energy: -81.594586 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: 6.657 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -132.633797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.633797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.633797 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -28.110 Base-Backbone interact. energy: -0.608 local terms energy: -81.282238 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: 3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -562.480839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.480839 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.286 local terms energy: -154.111902 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -551.110707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.110707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110707 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.008 local terms energy: -149.970091 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -549.066414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066414 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.162 local terms energy: -156.168033 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -528.824414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.824414 (E_RNA) where: Base-Base interactions energy: -382.466 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.003 local terms energy: -146.355376 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -17.849 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -505.266461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.266461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266461 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -139.380 Base-Backbone interact. energy: 2.958 local terms energy: -135.645578 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -469.631101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.631101 (E_RNA) where: Base-Base interactions energy: -350.685 where: short stacking energy: -134.757 Base-Backbone interact. energy: 1.761 local terms energy: -120.706695 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -36.199 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: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -280.333253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.333253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.333253 (E_RNA) where: Base-Base interactions energy: -183.282 where: short stacking energy: -76.477 Base-Backbone interact. energy: -0.220 local terms energy: -96.832062 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -237.775211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775211 (E_RNA) where: Base-Base interactions energy: -146.596 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.225 local terms energy: -90.954044 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -7.090 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -122.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.759135 (E_RNA) where: Base-Base interactions energy: -41.201 where: short stacking energy: -38.070 Base-Backbone interact. energy: -1.647 local terms energy: -79.911605 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: 1.971 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -128.308520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.308520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.308520 (E_RNA) where: Base-Base interactions energy: -45.377 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.508 local terms energy: -83.998625 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -570.819512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819512 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.009 local terms energy: -163.630701 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -557.141610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.141610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141610 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.161 local terms energy: -159.984951 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -558.347526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347526 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.001 local terms energy: -162.034717 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -545.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883576 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.238 local terms energy: -150.474811 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.374 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -504.323144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.323144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323144 (E_RNA) where: Base-Base interactions energy: -364.962 where: short stacking energy: -141.822 Base-Backbone interact. energy: -1.209 local terms energy: -138.151655 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.268 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -480.083141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.083141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083141 (E_RNA) where: Base-Base interactions energy: -350.522 where: short stacking energy: -136.035 Base-Backbone interact. energy: -0.050 local terms energy: -129.511264 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.775 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -256.506575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.506575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.506575 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -71.014 Base-Backbone interact. energy: -0.847 local terms energy: -105.674387 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -282.976457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.976457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.976457 (E_RNA) where: Base-Base interactions energy: -187.050 where: short stacking energy: -81.564 Base-Backbone interact. energy: -1.352 local terms energy: -97.260855 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -164.929308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.929308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.929308 (E_RNA) where: Base-Base interactions energy: -65.549 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.601 local terms energy: -98.779037 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -1.655 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -134.841989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.841989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.841989 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -47.378 Base-Backbone interact. energy: -0.216 local terms energy: -88.559471 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -5.180 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -568.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722440 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.001 local terms energy: -166.992928 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -558.463323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.463323 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.007 local terms energy: -160.036273 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -553.859186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.859186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859186 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.003 local terms energy: -154.367325 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -547.163304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163304 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.000 local terms energy: -154.637554 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -511.219048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.219048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.219048 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -141.815 Base-Backbone interact. energy: 1.885 local terms energy: -145.410650 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.739 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -477.511393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.511393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.511393 (E_RNA) where: Base-Base interactions energy: -343.573 where: short stacking energy: -126.548 Base-Backbone interact. energy: 1.871 local terms energy: -135.808956 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -279.093345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.093345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.093345 (E_RNA) where: Base-Base interactions energy: -174.351 where: short stacking energy: -68.672 Base-Backbone interact. energy: 0.708 local terms energy: -105.450295 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -264.514235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.514235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.514235 (E_RNA) where: Base-Base interactions energy: -166.780 where: short stacking energy: -64.097 Base-Backbone interact. energy: 0.745 local terms energy: -98.479464 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -186.758982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.758982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.758982 (E_RNA) where: Base-Base interactions energy: -93.786 where: short stacking energy: -59.121 Base-Backbone interact. energy: -1.401 local terms energy: -91.572033 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -139.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.042826 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -21.846 Base-Backbone interact. energy: -1.194 local terms energy: -94.293106 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -558.277073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.277073 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.340 local terms energy: -158.839866 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -560.201318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.201318 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.362 local terms energy: -168.096710 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -541.347106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347106 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.045 local terms energy: -155.827590 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -532.452255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.452255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.452255 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.007 local terms energy: -141.430783 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -502.993163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993163 (E_RNA) where: Base-Base interactions energy: -360.481 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.082 local terms energy: -142.430532 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -474.450711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.450711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.450711 (E_RNA) where: Base-Base interactions energy: -333.358 where: short stacking energy: -134.998 Base-Backbone interact. energy: -0.109 local terms energy: -140.984352 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -268.276295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.276295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.276295 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.841 local terms energy: -89.121569 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -294.398621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.398621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.398621 (E_RNA) where: Base-Base interactions energy: -183.149 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.292 local terms energy: -110.957569 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -159.822962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.822962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.822962 (E_RNA) where: Base-Base interactions energy: -72.162 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.526 local terms energy: -87.134715 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -141.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.866403 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -35.018 Base-Backbone interact. energy: 0.207 local terms energy: -82.522623 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -16.655 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -568.935179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935179 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.007 local terms energy: -160.887607 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -554.390172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390172 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.291 local terms energy: -169.194365 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.330 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -552.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.021136 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.123 local terms energy: -156.536952 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.134 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: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -547.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141094 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.185504 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -513.329607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.329607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.329607 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -147.418 Base-Backbone interact. energy: 3.575 local terms energy: -134.885654 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -469.191654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.191654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.191654 (E_RNA) where: Base-Base interactions energy: -336.418 where: short stacking energy: -135.211 Base-Backbone interact. energy: 1.948 local terms energy: -134.722401 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -340.490271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.490271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.490271 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.332 local terms energy: -111.564750 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -17.608 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: 236 Temperature: 1.250000 Total energy: -258.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.651283 (E_RNA) where: Base-Base interactions energy: -141.881 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.407 local terms energy: -116.364013 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.619 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -144.491288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.491288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.491288 (E_RNA) where: Base-Base interactions energy: -66.072 where: short stacking energy: -31.345 Base-Backbone interact. energy: -0.017 local terms energy: -78.882410 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: 3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -126.923647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.923647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.923647 (E_RNA) where: Base-Base interactions energy: -36.600 where: short stacking energy: -24.265 Base-Backbone interact. energy: -0.409 local terms energy: -89.914579 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -565.285982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.285982 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.006 local terms energy: -152.184299 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.342 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -553.807910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807910 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.075 local terms energy: -165.867878 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -565.296029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.296029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296029 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.312 local terms energy: -158.631249 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -48.829 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -528.183053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.183053 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.076 local terms energy: -143.568985 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.679 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: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -506.760524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.760524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.760524 (E_RNA) where: Base-Base interactions energy: -372.789 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.395 local terms energy: -133.576817 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -38.458 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -482.802490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802490 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -131.975 Base-Backbone interact. energy: -1.409 local terms energy: -141.407889 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -35.068 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: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -366.005276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.005276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.005276 (E_RNA) where: Base-Base interactions energy: -241.953 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.245 local terms energy: -123.807962 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -254.192924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.192924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.192924 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -65.449 Base-Backbone interact. energy: -0.269 local terms energy: -102.260074 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -129.437352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.437352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.437352 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.836 local terms energy: -91.018157 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -124.622162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.622162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.622162 (E_RNA) where: Base-Base interactions energy: -47.056 where: short stacking energy: -40.592 Base-Backbone interact. energy: -1.012 local terms energy: -76.554038 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -21.369 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -559.378420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378420 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.197 local terms energy: -162.029623 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.186 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: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -555.854057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.854057 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.003 local terms energy: -154.399590 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -554.359893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359893 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.016 local terms energy: -163.990253 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -544.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111009 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.014 local terms energy: -148.295731 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.026 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: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -505.393374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.393374 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -139.099 Base-Backbone interact. energy: 0.009 local terms energy: -136.811423 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -476.553263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.553263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.553263 (E_RNA) where: Base-Base interactions energy: -349.642 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.438 local terms energy: -126.473531 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -32.943 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -351.138993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.138993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.138993 (E_RNA) where: Base-Base interactions energy: -229.857 where: short stacking energy: -99.135 Base-Backbone interact. energy: 1.416 local terms energy: -122.698559 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -25.887 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: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -254.806254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.806254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.806254 (E_RNA) where: Base-Base interactions energy: -162.179 where: short stacking energy: -70.597 Base-Backbone interact. energy: 4.488 local terms energy: -97.114959 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -149.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.632171 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.212 local terms energy: -94.410744 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -120.421815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421815 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -35.971 Base-Backbone interact. energy: -1.475 local terms energy: -71.126814 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: 6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -560.371385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371385 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.001 local terms energy: -163.517298 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.256 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -557.768357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768357 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.049 local terms energy: -160.778535 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -550.651008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.651008 (E_RNA) where: Base-Base interactions energy: -396.892 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.022 local terms energy: -153.736558 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -543.229657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.229657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229657 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.009 local terms energy: -147.999939 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -505.952935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.952935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.952935 (E_RNA) where: Base-Base interactions energy: -375.721 where: short stacking energy: -148.656 Base-Backbone interact. energy: 1.962 local terms energy: -132.194857 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -465.259066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.259066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.259066 (E_RNA) where: Base-Base interactions energy: -336.761 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.390 local terms energy: -128.108478 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -30.513 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: 239 Temperature: 1.200000 Total energy: -335.898052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.898052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.898052 (E_RNA) where: Base-Base interactions energy: -222.437 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.262 local terms energy: -113.199350 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -244.730498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.730498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.730498 (E_RNA) where: Base-Base interactions energy: -150.454 where: short stacking energy: -65.693 Base-Backbone interact. energy: 0.193 local terms energy: -94.617364 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -142.304298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.304298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.304298 (E_RNA) where: Base-Base interactions energy: -53.034 where: short stacking energy: -53.034 Base-Backbone interact. energy: 1.869 local terms energy: -91.139613 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.880 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: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -130.251272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.251272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.251272 (E_RNA) where: Base-Base interactions energy: -48.908 where: short stacking energy: -30.944 Base-Backbone interact. energy: 5.365 local terms energy: -86.709108 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -561.605993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.605993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605993 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.001 local terms energy: -161.329937 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -566.704087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.704087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.704087 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.005 local terms energy: -166.230892 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -552.996657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.996657 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.614 local terms energy: -153.246970 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -548.009768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009768 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.246 local terms energy: -152.355414 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.086 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -497.774978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.774978 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -133.125 Base-Backbone interact. energy: 0.278 local terms energy: -137.090951 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -41.464 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -468.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.339203 (E_RNA) where: Base-Base interactions energy: -334.420 where: short stacking energy: -127.671 Base-Backbone interact. energy: 0.062 local terms energy: -133.980727 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.924 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -283.603680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.603680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.603680 (E_RNA) where: Base-Base interactions energy: -170.751 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.144 local terms energy: -112.831411 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -373.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.863380 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.975 local terms energy: -111.736206 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -26.856 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: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -130.751468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.751468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.751468 (E_RNA) where: Base-Base interactions energy: -48.619 where: short stacking energy: -32.169 Base-Backbone interact. energy: 1.821 local terms energy: -83.953372 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -5.654 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -149.949461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.949461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.949461 (E_RNA) where: Base-Base interactions energy: -78.267 where: short stacking energy: -33.926 Base-Backbone interact. energy: -0.231 local terms energy: -71.451266 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: 5.940 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -577.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381938 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.008 local terms energy: -162.658861 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -564.601489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601489 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.168 local terms energy: -159.889839 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.150 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: 241 Temperature: 1.000000 Total energy: -543.612290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612290 (E_RNA) where: Base-Base interactions energy: -392.719 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.013 local terms energy: -150.880793 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.223 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -502.906874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.906874 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -141.061 Base-Backbone interact. energy: 0.837 local terms energy: -128.731217 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -39.961 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -543.223557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223557 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.280 local terms energy: -154.286473 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -471.006218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.006218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.006218 (E_RNA) where: Base-Base interactions energy: -332.307 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.175 local terms energy: -138.524350 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -35.425 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: 241 Temperature: 1.200000 Total energy: -287.923600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.923600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.923600 (E_RNA) where: Base-Base interactions energy: -177.023 where: short stacking energy: -79.365 Base-Backbone interact. energy: 0.445 local terms energy: -112.601679 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -364.438406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.438406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.438406 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -92.684 Base-Backbone interact. energy: 0.154 local terms energy: -123.800692 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -18.045 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -130.517775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.517775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.517775 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.362 local terms energy: -86.255685 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -1.409 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -138.707917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.707917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.707917 (E_RNA) where: Base-Base interactions energy: -52.134 where: short stacking energy: -38.211 Base-Backbone interact. energy: 1.727 local terms energy: -88.301494 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -562.054623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.054623 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.046 local terms energy: -157.446498 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.610 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: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -566.155218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155218 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.198 local terms energy: -162.100621 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -548.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190086 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.046 local terms energy: -149.366351 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -496.462768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.462768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.462768 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.822 local terms energy: -135.839476 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.167696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.167696 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.243 local terms energy: -155.392026 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -479.616545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.616545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.616545 (E_RNA) where: Base-Base interactions energy: -337.834 where: short stacking energy: -139.009 Base-Backbone interact. energy: -1.012 local terms energy: -140.770010 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -36.089 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -349.018019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.018019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.018019 (E_RNA) where: Base-Base interactions energy: -221.967 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.234 local terms energy: -126.817185 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -274.912544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.912544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.912544 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -68.902 Base-Backbone interact. energy: -0.825 local terms energy: -112.402516 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -129.242471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.242471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.242471 (E_RNA) where: Base-Base interactions energy: -35.299 where: short stacking energy: -35.299 Base-Backbone interact. energy: 0.787 local terms energy: -94.730507 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 1.326 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -130.617691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.617691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.617691 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -34.116 Base-Backbone interact. energy: -0.975 local terms energy: -77.910469 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -557.788377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.788377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788377 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.248 local terms energy: -152.396986 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.079 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -564.668199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668199 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.019 local terms energy: -162.263007 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.276 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -560.959754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959754 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -162.380812 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.156 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -544.341212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.341212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.341212 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.470 local terms energy: -143.479761 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -483.498505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.498505 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.575 local terms energy: -123.980697 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -477.147875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.147875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147875 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.177 local terms energy: -140.272291 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -358.489148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.489148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.489148 (E_RNA) where: Base-Base interactions energy: -248.812 where: short stacking energy: -101.247 Base-Backbone interact. energy: 1.381 local terms energy: -111.058329 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -258.220359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.220359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.220359 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -76.367 Base-Backbone interact. energy: 0.492 local terms energy: -100.953677 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -145.723472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.723472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.723472 (E_RNA) where: Base-Base interactions energy: -50.594 where: short stacking energy: -41.445 Base-Backbone interact. energy: 0.167 local terms energy: -95.296230 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -127.952982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.952982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.952982 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -35.625 Base-Backbone interact. energy: -1.226 local terms energy: -90.330901 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -581.328521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.328521 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.003 local terms energy: -166.989529 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.554 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: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -560.566902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.566902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566902 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -151.537 Base-Backbone interact. energy: 3.322 local terms energy: -162.422483 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.530 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -554.102375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102375 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -161.149629 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -548.288226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.288226 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.043 local terms energy: -150.752858 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -500.491401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.491401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491401 (E_RNA) where: Base-Base interactions energy: -363.915 where: short stacking energy: -134.723 Base-Backbone interact. energy: 1.827 local terms energy: -138.402730 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.391 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -473.933267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.933267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.933267 (E_RNA) where: Base-Base interactions energy: -340.698 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.660 local terms energy: -132.575019 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -355.342778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.342778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.342778 (E_RNA) where: Base-Base interactions energy: -246.786 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.241 local terms energy: -108.315686 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -322.112622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.112622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112622 (E_RNA) where: Base-Base interactions energy: -224.973 where: short stacking energy: -88.191 Base-Backbone interact. energy: 1.086 local terms energy: -98.225402 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -139.954492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.954492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.954492 (E_RNA) where: Base-Base interactions energy: -50.243 where: short stacking energy: -47.564 Base-Backbone interact. energy: -1.346 local terms energy: -88.365744 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -138.771674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.771674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.771674 (E_RNA) where: Base-Base interactions energy: -65.455 where: short stacking energy: -44.926 Base-Backbone interact. energy: -1.228 local terms energy: -72.088698 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 4.778 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -581.734708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.734708 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.000 local terms energy: -167.020023 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -557.622037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622037 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.175 local terms energy: -158.163982 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.963 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -546.643073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.643073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.643073 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.007 local terms energy: -154.416945 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.162 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: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -546.657788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657788 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.007 local terms energy: -160.466209 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -489.632871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.632871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.632871 (E_RNA) where: Base-Base interactions energy: -361.203 where: short stacking energy: -128.566 Base-Backbone interact. energy: 0.045 local terms energy: -128.474853 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -465.773508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.773508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.773508 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.185 local terms energy: -138.859835 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -316.875308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875308 (E_RNA) where: Base-Base interactions energy: -208.031 where: short stacking energy: -87.888 Base-Backbone interact. energy: -1.037 local terms energy: -107.806640 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -296.036651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.036651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.036651 (E_RNA) where: Base-Base interactions energy: -206.918 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.416 local terms energy: -88.702041 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -150.020113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.020113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.020113 (E_RNA) where: Base-Base interactions energy: -64.856 where: short stacking energy: -51.712 Base-Backbone interact. energy: 0.778 local terms energy: -85.941522 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -2.914 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -145.935763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.935763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.935763 (E_RNA) where: Base-Base interactions energy: -55.592 where: short stacking energy: -45.140 Base-Backbone interact. energy: -0.307 local terms energy: -90.037251 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -567.510605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510605 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.001 local terms energy: -170.033193 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -560.168161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168161 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.396 local terms energy: -161.948762 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -50.697 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -565.001838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001838 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.156 local terms energy: -164.888561 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -53.147 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -549.067284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.067284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.067284 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -156.324 Base-Backbone interact. energy: 0.506 local terms energy: -152.595630 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -476.510563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.510563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510563 (E_RNA) where: Base-Base interactions energy: -346.079 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.449 local terms energy: -129.982881 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -35.849 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: 246 Temperature: 1.150000 Total energy: -474.899539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.899539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.899539 (E_RNA) where: Base-Base interactions energy: -340.724 where: short stacking energy: -125.734 Base-Backbone interact. energy: 0.335 local terms energy: -134.510776 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -295.381058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.381058 (E_RNA) where: Base-Base interactions energy: -194.653 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.482 local terms energy: -100.246433 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -308.078687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.078687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.078687 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -91.328 Base-Backbone interact. energy: -0.259 local terms energy: -101.922553 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -130.420279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.420279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.420279 (E_RNA) where: Base-Base interactions energy: -46.932 where: short stacking energy: -39.669 Base-Backbone interact. energy: -0.460 local terms energy: -83.028286 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -132.181707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.181707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.181707 (E_RNA) where: Base-Base interactions energy: -53.817 where: short stacking energy: -22.327 Base-Backbone interact. energy: -0.483 local terms energy: -77.947999 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -564.134710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.134710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134710 (E_RNA) where: Base-Base interactions energy: -394.101 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -170.031139 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -569.809259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.809259 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.003 local terms energy: -165.886190 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -50.316 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -552.174823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174823 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.012 local terms energy: -152.321462 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.019 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: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -549.759405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759405 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -158.515 Base-Backbone interact. energy: 1.933 local terms energy: -154.870039 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -488.469250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.469250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.469250 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -125.781 Base-Backbone interact. energy: -0.141 local terms energy: -137.608067 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -481.481821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.481821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481821 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -141.782 Base-Backbone interact. energy: -1.421 local terms energy: -137.782993 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -308.361507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.361507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.361507 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -80.523 Base-Backbone interact. energy: 1.338 local terms energy: -116.978794 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -240.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.105563 (E_RNA) where: Base-Base interactions energy: -133.987 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.503 local terms energy: -105.616246 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -135.433438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.433438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.433438 (E_RNA) where: Base-Base interactions energy: -64.762 where: short stacking energy: -41.149 Base-Backbone interact. energy: -0.557 local terms energy: -70.114735 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.609 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -120.965490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.965490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.965490 (E_RNA) where: Base-Base interactions energy: -50.432 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.336 local terms energy: -70.838352 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: 0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -560.934958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.934958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.934958 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.166 local terms energy: -161.645641 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -562.586844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586844 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.579 local terms energy: -150.975727 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -559.053233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.053233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053233 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.008 local terms energy: -154.782080 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -549.931281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.931281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931281 (E_RNA) where: Base-Base interactions energy: -389.226 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.002 local terms energy: -160.703177 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -49.805 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -476.675301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.675301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675301 (E_RNA) where: Base-Base interactions energy: -338.059 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.338 local terms energy: -138.278111 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.312 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -485.982347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.982347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.982347 (E_RNA) where: Base-Base interactions energy: -356.324 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.270 local terms energy: -129.388661 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -312.393029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.393029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.393029 (E_RNA) where: Base-Base interactions energy: -195.901 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.129 local terms energy: -117.115787 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -19.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -248.657989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.657989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.657989 (E_RNA) where: Base-Base interactions energy: -160.749 where: short stacking energy: -68.085 Base-Backbone interact. energy: -1.156 local terms energy: -86.752657 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -181.678595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.678595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.678595 (E_RNA) where: Base-Base interactions energy: -98.592 where: short stacking energy: -59.792 Base-Backbone interact. energy: -1.624 local terms energy: -81.553134 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -168.969072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.969072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.969072 (E_RNA) where: Base-Base interactions energy: -87.334 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.354 local terms energy: -81.280520 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -566.362754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.362754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.362754 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.896 local terms energy: -165.116600 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -552.516127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516127 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.015 local terms energy: -158.507174 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -51.034 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -560.964576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964576 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.589 local terms energy: -158.922083 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -545.528153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528153 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.001 local terms energy: -148.228429 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -45.156 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -512.210845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.210845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210845 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -139.171 Base-Backbone interact. energy: -0.127 local terms energy: -147.564882 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -464.019791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.019791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.019791 (E_RNA) where: Base-Base interactions energy: -321.386 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.088 local terms energy: -142.545566 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -333.382791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.382791 (E_RNA) where: Base-Base interactions energy: -216.215 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.941 local terms energy: -116.227238 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -29.067 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -243.636681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.636681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.636681 (E_RNA) where: Base-Base interactions energy: -151.412 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.416 local terms energy: -91.808784 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -198.729531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.729531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.729531 (E_RNA) where: Base-Base interactions energy: -102.766 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.817 local terms energy: -96.000157 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -143.010008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.010008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.010008 (E_RNA) where: Base-Base interactions energy: -70.401 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.360 local terms energy: -72.249198 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: 1.087 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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -569.437788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437788 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.042 local terms energy: -173.106709 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -556.524659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524659 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.087 local terms energy: -164.843993 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -545.415922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415922 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.158 local terms energy: -157.163688 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -45.321 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: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -550.050012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050012 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.137 local terms energy: -153.001732 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -500.489623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489623 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -138.704 Base-Backbone interact. energy: 3.568 local terms energy: -128.008598 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -36.055 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -490.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.126640 (E_RNA) where: Base-Base interactions energy: -358.147 where: short stacking energy: -132.690 Base-Backbone interact. energy: 2.423 local terms energy: -134.401890 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.549 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -324.880743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.880743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.880743 (E_RNA) where: Base-Base interactions energy: -222.927 where: short stacking energy: -96.070 Base-Backbone interact. energy: 1.410 local terms energy: -103.363889 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -282.785755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.785755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.785755 (E_RNA) where: Base-Base interactions energy: -176.901 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.127 local terms energy: -105.757355 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -152.506196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.506196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.506196 (E_RNA) where: Base-Base interactions energy: -75.026 where: short stacking energy: -31.372 Base-Backbone interact. energy: 5.327 local terms energy: -82.807315 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -6.380 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -147.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.038559 (E_RNA) where: Base-Base interactions energy: -61.047 where: short stacking energy: -30.957 Base-Backbone interact. energy: 0.076 local terms energy: -86.067697 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: 6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -579.626011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626011 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -163.941980 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.781 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: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -560.044454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.044454 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.634 local terms energy: -153.935966 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -550.449541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.449541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449541 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.005 local terms energy: -159.720073 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -491.001033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.001033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001033 (E_RNA) where: Base-Base interactions energy: -351.789 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.291 local terms energy: -138.921725 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -544.882838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.882838 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.001 local terms energy: -148.496841 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.034 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -453.945925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.945925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.945925 (E_RNA) where: Base-Base interactions energy: -319.210 where: short stacking energy: -125.321 Base-Backbone interact. energy: -0.355 local terms energy: -134.380593 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -302.202759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.202759 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.356 local terms energy: -102.318756 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.715 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -283.259796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.259796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.259796 (E_RNA) where: Base-Base interactions energy: -188.820 where: short stacking energy: -80.473 Base-Backbone interact. energy: -0.100 local terms energy: -94.339505 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -6.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -154.355220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.355220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.355220 (E_RNA) where: Base-Base interactions energy: -69.902 where: short stacking energy: -29.494 Base-Backbone interact. energy: 0.184 local terms energy: -85.972680 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -19.553 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: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -125.711979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.711979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.711979 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -44.444 Base-Backbone interact. energy: -1.596 local terms energy: -73.366629 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.151 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -567.015926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015926 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.005 local terms energy: -164.738323 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.748 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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -556.673266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.673266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673266 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.002 local terms energy: -157.072320 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -22.776 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -550.386583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.386583 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.409 local terms energy: -165.265335 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.459 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -484.097536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.097536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097536 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -133.521 Base-Backbone interact. energy: -0.381 local terms energy: -135.382612 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -533.573825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573825 (E_RNA) where: Base-Base interactions energy: -384.611 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.178 local terms energy: -148.785227 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.737 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -456.960404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.960404 (E_RNA) where: Base-Base interactions energy: -320.340 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.901 local terms energy: -135.719387 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -27.633 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: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -310.666631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.666631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.666631 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -76.091 Base-Backbone interact. energy: -0.495 local terms energy: -110.523789 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -9.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -257.862393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.862393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.862393 (E_RNA) where: Base-Base interactions energy: -162.742 where: short stacking energy: -78.480 Base-Backbone interact. energy: 1.566 local terms energy: -96.686515 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -12.045 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -148.832535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.832535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.832535 (E_RNA) where: Base-Base interactions energy: -53.357 where: short stacking energy: -48.114 Base-Backbone interact. energy: 0.290 local terms energy: -95.766014 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -134.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.451132 (E_RNA) where: Base-Base interactions energy: -53.533 where: short stacking energy: -36.619 Base-Backbone interact. energy: 0.987 local terms energy: -81.905912 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -1.163 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: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -570.619949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619949 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.002 local terms energy: -169.185969 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -547.378358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.378358 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.338 local terms energy: -155.982907 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.037 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -544.492127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492127 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.010 local terms energy: -151.340797 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -42.928 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -546.871665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.871665 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.023 local terms energy: -151.388458 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -491.484984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.484984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484984 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -133.072 Base-Backbone interact. energy: 0.234 local terms energy: -126.854826 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.301 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -451.513039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.513039 (E_RNA) where: Base-Base interactions energy: -329.550 where: short stacking energy: -124.111 Base-Backbone interact. energy: -0.360 local terms energy: -121.603079 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -326.613470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.613470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.613470 (E_RNA) where: Base-Base interactions energy: -211.189 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.720 local terms energy: -114.704673 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -257.481347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.481347 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.445 local terms energy: -107.628432 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -189.442363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.442363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.442363 (E_RNA) where: Base-Base interactions energy: -104.474 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.639 local terms energy: -84.329294 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -130.904969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.904969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.904969 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.455 local terms energy: -95.061971 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -1.500 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -573.907725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907725 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.122 local terms energy: -159.508980 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -556.949343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949343 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.001 local terms energy: -154.885831 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.842 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -550.168944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.168944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168944 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.042 local terms energy: -149.267719 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -27.249 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -547.484294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.484294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.484294 (E_RNA) where: Base-Base interactions energy: -394.658 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.594 local terms energy: -152.232138 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.288 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: 254 Temperature: 1.100000 Total energy: -475.469620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.469620 (E_RNA) where: Base-Base interactions energy: -335.123 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.483 local terms energy: -139.863487 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -38.407 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -480.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.608007 (E_RNA) where: Base-Base interactions energy: -339.530 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.441 local terms energy: -140.636785 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.118 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: 254 Temperature: 1.200000 Total energy: -321.121379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.121379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.121379 (E_RNA) where: Base-Base interactions energy: -217.030 where: short stacking energy: -90.021 Base-Backbone interact. energy: 5.679 local terms energy: -109.770239 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -16.152 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -242.579882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.579882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.579882 (E_RNA) where: Base-Base interactions energy: -150.409 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.377 local terms energy: -91.793791 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -129.053428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.053428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.053428 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.268 local terms energy: -85.369035 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: 1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -160.071497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.071497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.071497 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -37.397 Base-Backbone interact. energy: -2.984 local terms energy: -88.922897 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -4.152 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -567.109303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.109303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109303 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -164.567415 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -551.660203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660203 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.004 local terms energy: -153.023750 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -564.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325056 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.165 local terms energy: -167.075082 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -28.180 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: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -533.135438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.135438 (E_RNA) where: Base-Base interactions energy: -382.249 where: short stacking energy: -151.393 Base-Backbone interact. energy: 0.587 local terms energy: -151.473449 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.590 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -462.044347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044347 (E_RNA) where: Base-Base interactions energy: -327.290 where: short stacking energy: -134.569 Base-Backbone interact. energy: 1.780 local terms energy: -136.534012 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -464.882295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.882295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.882295 (E_RNA) where: Base-Base interactions energy: -325.912 where: short stacking energy: -131.374 Base-Backbone interact. energy: 0.693 local terms energy: -139.663153 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -31.995 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -329.143775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.143775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.143775 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.243 local terms energy: -116.943569 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -248.964078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.964078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.964078 (E_RNA) where: Base-Base interactions energy: -148.372 where: short stacking energy: -66.161 Base-Backbone interact. energy: -0.656 local terms energy: -99.936621 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -7.156 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -130.874468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.874468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.874468 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -23.140 Base-Backbone interact. energy: 0.134 local terms energy: -78.379805 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: 4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -137.794457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.794457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.794457 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -34.309 Base-Backbone interact. energy: -0.537 local terms energy: -78.947452 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -571.800567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800567 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.630 local terms energy: -164.703858 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -52.678 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -553.060088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060088 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.121 local terms energy: -159.195596 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -546.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.403661 (E_RNA) where: Base-Base interactions energy: -389.784 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.042 local terms energy: -156.578601 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -545.234560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.234560 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.414 local terms energy: -152.138151 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -466.592385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.592385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.592385 (E_RNA) where: Base-Base interactions energy: -328.195 where: short stacking energy: -128.616 Base-Backbone interact. energy: -1.440 local terms energy: -136.957264 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -473.815128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815128 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.819 local terms energy: -124.515078 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -31.636 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: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -321.902144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.902144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.902144 (E_RNA) where: Base-Base interactions energy: -223.286 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.637 local terms energy: -98.419892 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -282.434044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.434044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.434044 (E_RNA) where: Base-Base interactions energy: -179.037 where: short stacking energy: -75.799 Base-Backbone interact. energy: -1.096 local terms energy: -104.904673 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -173.627459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.627459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.627459 (E_RNA) where: Base-Base interactions energy: -83.141 where: short stacking energy: -46.729 Base-Backbone interact. energy: 0.683 local terms energy: -91.169210 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -14.204 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: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -137.178119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.178119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.178119 (E_RNA) where: Base-Base interactions energy: -49.426 where: short stacking energy: -46.870 Base-Backbone interact. energy: -0.149 local terms energy: -88.244444 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -573.547973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547973 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.015 local terms energy: -163.851014 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.322 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -558.357823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357823 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.030 local terms energy: -164.635101 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -558.722691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.722691 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -160.742526 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -22.381 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -550.520312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520312 (E_RNA) where: Base-Base interactions energy: -393.273 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.003 local terms energy: -157.244167 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -19.480 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: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -443.669781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.669781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.669781 (E_RNA) where: Base-Base interactions energy: -309.686 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.496 local terms energy: -133.487158 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -33.360 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -471.599226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.599226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.599226 (E_RNA) where: Base-Base interactions energy: -339.362 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.069 local terms energy: -132.168555 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.417 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -332.594364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.594364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.594364 (E_RNA) where: Base-Base interactions energy: -222.332 where: short stacking energy: -90.353 Base-Backbone interact. energy: -0.466 local terms energy: -109.796819 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -254.761115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761115 (E_RNA) where: Base-Base interactions energy: -141.087 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.648 local terms energy: -113.118097 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -187.997682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.997682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.997682 (E_RNA) where: Base-Base interactions energy: -100.328 where: short stacking energy: -56.589 Base-Backbone interact. energy: -0.384 local terms energy: -87.285757 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -6.915 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -126.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.698119 (E_RNA) where: Base-Base interactions energy: -55.073 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.244 local terms energy: -71.381756 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: 6.357 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -567.866088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866088 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.002 local terms energy: -163.369607 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -562.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747566 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.238 local terms energy: -166.268267 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.739 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -552.677146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.677146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677146 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.003 local terms energy: -148.060927 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -45.356 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -540.242808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.242808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242808 (E_RNA) where: Base-Base interactions energy: -377.934 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.002 local terms energy: -162.306021 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -479.885817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.885817 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.327 local terms energy: -131.523504 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -458.327940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.327940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.327940 (E_RNA) where: Base-Base interactions energy: -324.747 where: short stacking energy: -125.087 Base-Backbone interact. energy: -1.339 local terms energy: -132.242163 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -319.534746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.534746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.534746 (E_RNA) where: Base-Base interactions energy: -194.884 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.552 local terms energy: -124.098531 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -235.621428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.621428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.621428 (E_RNA) where: Base-Base interactions energy: -130.472 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.615 local terms energy: -104.534165 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -128.026785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.026785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026785 (E_RNA) where: Base-Base interactions energy: -44.859 where: short stacking energy: -38.074 Base-Backbone interact. energy: 0.254 local terms energy: -83.700614 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: 3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -181.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.226020 (E_RNA) where: Base-Base interactions energy: -94.530 where: short stacking energy: -42.354 Base-Backbone interact. energy: -0.133 local terms energy: -86.562910 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -576.635602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.635602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.635602 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.360 local terms energy: -167.123980 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.809 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -560.709324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709324 (E_RNA) where: Base-Base interactions energy: -403.702 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.291 local terms energy: -156.716286 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -50.712 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -563.724799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724799 (E_RNA) where: Base-Base interactions energy: -403.778 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.001 local terms energy: -159.945419 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -554.565171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.565171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.565171 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.680 local terms energy: -163.981313 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -470.747117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.747117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.747117 (E_RNA) where: Base-Base interactions energy: -342.370 where: short stacking energy: -133.291 Base-Backbone interact. energy: 0.110 local terms energy: -128.487040 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.044 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -455.829254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.829254 (E_RNA) where: Base-Base interactions energy: -320.259 where: short stacking energy: -120.036 Base-Backbone interact. energy: -1.480 local terms energy: -134.090323 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -317.248663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.248663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.248663 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.390 local terms energy: -117.139132 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -264.019064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.019064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.019064 (E_RNA) where: Base-Base interactions energy: -160.926 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.324 local terms energy: -102.769563 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -7.278 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -134.758989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.758989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.758989 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -35.958 Base-Backbone interact. energy: 0.909 local terms energy: -87.179594 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -176.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.450882 (E_RNA) where: Base-Base interactions energy: -94.859 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.586 local terms energy: -81.151394 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -560.537202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.537202 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.004 local terms energy: -161.074835 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.109 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -558.934240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.934240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934240 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.031 local terms energy: -157.547084 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.795 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -563.140312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140312 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.510 local terms energy: -158.462856 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -552.908102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.908102 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.240 local terms energy: -152.357928 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -473.108166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.108166 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.561 local terms energy: -140.380429 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -463.195925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.195925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195925 (E_RNA) where: Base-Base interactions energy: -325.996 where: short stacking energy: -125.456 Base-Backbone interact. energy: -0.639 local terms energy: -136.560132 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -31.774 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -324.677077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.677077 (E_RNA) where: Base-Base interactions energy: -198.910 where: short stacking energy: -79.900 Base-Backbone interact. energy: -0.106 local terms energy: -125.661200 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -18.563 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: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -256.229012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.229012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.229012 (E_RNA) where: Base-Base interactions energy: -136.093 where: short stacking energy: -67.565 Base-Backbone interact. energy: -1.231 local terms energy: -118.904479 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -165.300535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.300535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.300535 (E_RNA) where: Base-Base interactions energy: -73.657 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.319 local terms energy: -91.324911 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -120.941746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.941746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.941746 (E_RNA) where: Base-Base interactions energy: -37.742 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.156 local terms energy: -83.806765 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: 7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -563.548882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548882 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.003 local terms energy: -157.731465 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.270 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -560.792913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.792913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792913 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.246 local terms energy: -160.843453 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -533.111983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111983 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.004 local terms energy: -147.110439 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -548.274903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274903 (E_RNA) where: Base-Base interactions energy: -383.987 where: short stacking energy: -157.266 Base-Backbone interact. energy: -1.010 local terms energy: -163.278516 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -451.118992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.118992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.118992 (E_RNA) where: Base-Base interactions energy: -313.705 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.311 local terms energy: -137.103208 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -457.135854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.135854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135854 (E_RNA) where: Base-Base interactions energy: -339.132 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.258 local terms energy: -118.032773 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -374.996427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996427 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -94.602 Base-Backbone interact. energy: -0.813 local terms energy: -117.915784 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -183.418081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.418081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.418081 (E_RNA) where: Base-Base interactions energy: -99.697 where: short stacking energy: -61.691 Base-Backbone interact. energy: -0.211 local terms energy: -83.509995 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -210.611990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.611990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.611990 (E_RNA) where: Base-Base interactions energy: -118.188 where: short stacking energy: -50.825 Base-Backbone interact. energy: 1.576 local terms energy: -94.000314 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -130.960129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.960129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.960129 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -27.405 Base-Backbone interact. energy: -2.406 local terms energy: -77.761439 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: 2.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -575.233863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233863 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.283 local terms energy: -172.603669 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -25.548 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -555.747114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.747114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.747114 (E_RNA) where: Base-Base interactions energy: -399.882 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.042 local terms energy: -155.823909 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -558.366988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.366988 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.545 local terms energy: -156.696760 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.160 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: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -541.393383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.393383 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.153 local terms energy: -155.176462 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -49.211 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -466.017810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.017810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.017810 (E_RNA) where: Base-Base interactions energy: -338.487 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.012 local terms energy: -127.808228 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -438.883502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.883502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.883502 (E_RNA) where: Base-Base interactions energy: -318.068 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.407 local terms energy: -120.408191 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -391.824667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.824667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.824667 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -106.656 Base-Backbone interact. energy: -0.249 local terms energy: -125.288261 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -148.925827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.925827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.925827 (E_RNA) where: Base-Base interactions energy: -44.018 where: short stacking energy: -42.572 Base-Backbone interact. energy: 2.667 local terms energy: -108.646257 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -189.401631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.401631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.401631 (E_RNA) where: Base-Base interactions energy: -113.025 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.246 local terms energy: -76.130731 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -129.120030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.120030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.120030 (E_RNA) where: Base-Base interactions energy: -55.466 where: short stacking energy: -35.846 Base-Backbone interact. energy: -1.094 local terms energy: -72.559791 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: 4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -568.177425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.177425 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.002 local terms energy: -160.558683 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.458 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -551.276841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.276841 (E_RNA) where: Base-Base interactions energy: -401.993 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.002 local terms energy: -149.282307 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -553.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406629 (E_RNA) where: Base-Base interactions energy: -392.238 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.006 local terms energy: -161.163097 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -550.778968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.778968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778968 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.002 local terms energy: -150.601504 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.861 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: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -474.620623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.620623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.620623 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.401 local terms energy: -124.833818 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -33.162 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: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -449.941758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.941758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.941758 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -121.910 Base-Backbone interact. energy: 0.746 local terms energy: -134.734951 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.508 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -386.999281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.999281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.999281 (E_RNA) where: Base-Base interactions energy: -274.927 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.046 local terms energy: -112.026098 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -207.565400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.565400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.565400 (E_RNA) where: Base-Base interactions energy: -113.103 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.358 local terms energy: -94.104518 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -132.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.431888 (E_RNA) where: Base-Base interactions energy: -37.807 where: short stacking energy: -29.027 Base-Backbone interact. energy: -0.616 local terms energy: -94.008656 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: 2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -132.927083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.927083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.927083 (E_RNA) where: Base-Base interactions energy: -51.500 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.735 local terms energy: -81.151011 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 0.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -570.589844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.589844 (E_RNA) where: Base-Base interactions energy: -413.000 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.008 local terms energy: -157.581874 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -48.585 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -572.347596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347596 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.157 local terms energy: -169.490999 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -556.068055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068055 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.041 local terms energy: -151.853928 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -546.463255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463255 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.069 local terms energy: -155.207888 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -470.985710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.985710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.985710 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.531 local terms energy: -125.657367 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -433.564121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.564121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.564121 (E_RNA) where: Base-Base interactions energy: -303.603 where: short stacking energy: -114.425 Base-Backbone interact. energy: -2.523 local terms energy: -127.437903 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -396.409158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.409158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.409158 (E_RNA) where: Base-Base interactions energy: -285.092 where: short stacking energy: -108.488 Base-Backbone interact. energy: 0.890 local terms energy: -112.207612 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -191.810791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.810791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.810791 (E_RNA) where: Base-Base interactions energy: -104.327 where: short stacking energy: -55.160 Base-Backbone interact. energy: -0.861 local terms energy: -86.623274 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -130.981049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.981049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.981049 (E_RNA) where: Base-Base interactions energy: -41.121 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.467 local terms energy: -89.488049 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -166.639626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.639626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.639626 (E_RNA) where: Base-Base interactions energy: -83.994 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.473 local terms energy: -82.173065 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -565.374675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374675 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.007 local terms energy: -156.688865 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.501 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -568.880541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880541 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.908466 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -560.301448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301448 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.002 local terms energy: -165.763903 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -545.415804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.415804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415804 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -149.392 Base-Backbone interact. energy: 0.674 local terms energy: -158.432242 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -43.871 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -485.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.935813 (E_RNA) where: Base-Base interactions energy: -353.462 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.441 local terms energy: -132.032699 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -20.173 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: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -442.308872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.308872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.308872 (E_RNA) where: Base-Base interactions energy: -303.869 where: short stacking energy: -112.821 Base-Backbone interact. energy: 2.016 local terms energy: -140.456060 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -394.663151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663151 (E_RNA) where: Base-Base interactions energy: -275.858 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.379 local terms energy: -118.498027 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -135.758055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.758055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.758055 (E_RNA) where: Base-Base interactions energy: -57.570 where: short stacking energy: -51.905 Base-Backbone interact. energy: 0.146 local terms energy: -78.334153 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -13.569 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -144.034837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.034837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.034837 (E_RNA) where: Base-Base interactions energy: -57.454 where: short stacking energy: -32.008 Base-Backbone interact. energy: 0.802 local terms energy: -87.381962 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: 5.020 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -150.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.073918 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -47.233 Base-Backbone interact. energy: 1.081 local terms energy: -72.628520 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -1.639 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -568.547604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547604 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.216 local terms energy: -158.818342 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.125 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: 266 Temperature: 0.950000 Total energy: -554.833832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833832 (E_RNA) where: Base-Base interactions energy: -388.083 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.001 local terms energy: -166.749348 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.436 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -557.140540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.140540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.140540 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.029367 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -556.340166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340166 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.023 local terms energy: -159.458279 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -441.950080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.950080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.950080 (E_RNA) where: Base-Base interactions energy: -309.265 where: short stacking energy: -114.892 Base-Backbone interact. energy: -1.203 local terms energy: -131.482707 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -29.523 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -457.564318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.564318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.564318 (E_RNA) where: Base-Base interactions energy: -322.008 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.808 local terms energy: -134.748020 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -411.993023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.993023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.993023 (E_RNA) where: Base-Base interactions energy: -278.490 where: short stacking energy: -97.070 Base-Backbone interact. energy: 1.658 local terms energy: -135.161411 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -28.601 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -153.139814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.139814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.139814 (E_RNA) where: Base-Base interactions energy: -57.571 where: short stacking energy: -50.471 Base-Backbone interact. energy: -0.713 local terms energy: -94.855848 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -162.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.103832 (E_RNA) where: Base-Base interactions energy: -54.752 where: short stacking energy: -51.267 Base-Backbone interact. energy: 0.997 local terms energy: -108.349565 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -127.015148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.015148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.015148 (E_RNA) where: Base-Base interactions energy: -50.662 where: short stacking energy: -37.468 Base-Backbone interact. energy: 2.237 local terms energy: -78.590177 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: 1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -567.441082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.441082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441082 (E_RNA) where: Base-Base interactions energy: -409.936 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.001 local terms energy: -157.504127 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -51.015 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -562.258057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.258057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.258057 (E_RNA) where: Base-Base interactions energy: -400.818 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.001 local terms energy: -161.439247 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.436 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -551.936052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.936052 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.001 local terms energy: -163.216526 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -541.040375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.040375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040375 (E_RNA) where: Base-Base interactions energy: -388.917 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.011 local terms energy: -152.112473 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -469.215889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.215889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.215889 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -132.159 Base-Backbone interact. energy: -1.473 local terms energy: -139.869436 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -460.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.998803 (E_RNA) where: Base-Base interactions energy: -316.796 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.884 local terms energy: -143.319192 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.044 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -377.493087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.493087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.493087 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -100.526 Base-Backbone interact. energy: 0.999 local terms energy: -123.250482 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -24.420 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -142.075740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.075740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.075740 (E_RNA) where: Base-Base interactions energy: -55.648 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.179 local terms energy: -86.248789 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -161.167058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.167058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.167058 (E_RNA) where: Base-Base interactions energy: -74.663 where: short stacking energy: -37.590 Base-Backbone interact. energy: -0.702 local terms energy: -85.801778 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: 10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -120.849583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.849583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.849583 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -22.269 Base-Backbone interact. energy: -1.316 local terms energy: -73.494873 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: 11.803 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -564.819043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819043 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.002 local terms energy: -159.314196 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.952 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -560.184694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184694 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.034 local terms energy: -161.398880 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.574 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -546.637765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637765 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -156.280 Base-Backbone interact. energy: 0.183 local terms energy: -151.787653 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.776 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: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -541.172387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.172387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172387 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.184 local terms energy: -143.815182 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -478.499171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.499171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499171 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.097 local terms energy: -129.539155 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -452.018724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.018724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.018724 (E_RNA) where: Base-Base interactions energy: -331.963 where: short stacking energy: -128.189 Base-Backbone interact. energy: -1.021 local terms energy: -119.034433 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -374.366021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366021 (E_RNA) where: Base-Base interactions energy: -260.972 where: short stacking energy: -103.703 Base-Backbone interact. energy: 0.069 local terms energy: -113.463352 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -148.911470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911470 (E_RNA) where: Base-Base interactions energy: -63.807 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.113 local terms energy: -85.123008 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -134.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.123048 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.386 local terms energy: -84.591522 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -127.619595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.619595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.619595 (E_RNA) where: Base-Base interactions energy: -47.907 where: short stacking energy: -36.700 Base-Backbone interact. energy: -0.271 local terms energy: -79.441027 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -13.826 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: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -567.720775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720775 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.002 local terms energy: -158.956474 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -26.465 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -555.807774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.807774 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.574 local terms energy: -161.525853 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -555.802482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802482 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.044 local terms energy: -158.182909 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -26.474 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: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -541.209732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.209732 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -150.176 Base-Backbone interact. energy: -0.007 local terms energy: -154.316317 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -478.014725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.014725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.014725 (E_RNA) where: Base-Base interactions energy: -346.708 where: short stacking energy: -134.896 Base-Backbone interact. energy: 3.541 local terms energy: -134.848066 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -452.629696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.629696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.629696 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -117.437 Base-Backbone interact. energy: 0.203 local terms energy: -130.758913 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -28.344 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -336.284107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284107 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.894 local terms energy: -102.134980 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -151.143813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.143813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.143813 (E_RNA) where: Base-Base interactions energy: -66.430 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.137 local terms energy: -84.576510 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -139.021217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.021217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.021217 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -40.255 Base-Backbone interact. energy: 1.849 local terms energy: -97.690057 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -137.470420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.470420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.470420 (E_RNA) where: Base-Base interactions energy: -63.788 where: short stacking energy: -51.942 Base-Backbone interact. energy: -0.284 local terms energy: -73.398296 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -568.600274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.600274 (E_RNA) where: Base-Base interactions energy: -401.981 where: short stacking energy: -155.957 Base-Backbone interact. energy: 0.173 local terms energy: -166.792752 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -560.849152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849152 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.412 local terms energy: -164.546384 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -548.451693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451693 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.599 local terms energy: -155.378355 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -543.123885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.123885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.123885 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.582 local terms energy: -156.463770 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -470.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952007 (E_RNA) where: Base-Base interactions energy: -329.428 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.061 local terms energy: -141.463552 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -464.191959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.191959 (E_RNA) where: Base-Base interactions energy: -339.918 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.171 local terms energy: -124.102922 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -32.109 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -325.177870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.177870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.177870 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -93.096 Base-Backbone interact. energy: -0.534 local terms energy: -117.606424 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -141.696670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.696670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.696670 (E_RNA) where: Base-Base interactions energy: -61.364 where: short stacking energy: -42.754 Base-Backbone interact. energy: -0.408 local terms energy: -81.379639 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -165.542230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.542230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.542230 (E_RNA) where: Base-Base interactions energy: -77.950 where: short stacking energy: -42.646 Base-Backbone interact. energy: 0.631 local terms energy: -89.488599 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -132.304936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.304936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.304936 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.278 local terms energy: -84.095214 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: 3.769 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -572.339223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339223 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.001 local terms energy: -168.135569 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -25.448 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -554.264609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.264609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264609 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.004 local terms energy: -160.236435 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -47.917 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -550.961088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961088 (E_RNA) where: Base-Base interactions energy: -391.280 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.581 local terms energy: -159.100105 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -552.837468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.837468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.837468 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.042 local terms energy: -152.490728 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -23.136 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: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -453.781025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.781025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.781025 (E_RNA) where: Base-Base interactions energy: -315.835 where: short stacking energy: -126.290 Base-Backbone interact. energy: 0.209 local terms energy: -138.154671 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -464.181852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.181852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.181852 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -133.767 Base-Backbone interact. energy: 1.129 local terms energy: -129.594935 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -319.947353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.947353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.947353 (E_RNA) where: Base-Base interactions energy: -199.558 where: short stacking energy: -80.992 Base-Backbone interact. energy: -0.944 local terms energy: -119.445619 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -141.974759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.974759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.974759 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -43.684 Base-Backbone interact. energy: -0.345 local terms energy: -87.594152 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -143.762219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.762219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.762219 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -45.130 Base-Backbone interact. energy: -0.294 local terms energy: -94.781152 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -138.357273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.357273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.357273 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.163 local terms energy: -85.923584 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -562.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839738 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.007 local terms energy: -157.217314 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -558.748453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.748453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748453 (E_RNA) where: Base-Base interactions energy: -395.139 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.607655 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.292 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -537.935960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.935960 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.051 local terms energy: -153.278543 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -45.528 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -540.748811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748811 (E_RNA) where: Base-Base interactions energy: -391.009 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.876 local terms energy: -148.863639 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -47.980 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -472.280111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.280111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.280111 (E_RNA) where: Base-Base interactions energy: -342.853 where: short stacking energy: -131.431 Base-Backbone interact. energy: 2.115 local terms energy: -131.541822 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.780 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -462.006959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.006959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.006959 (E_RNA) where: Base-Base interactions energy: -337.336 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.471 local terms energy: -124.199504 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -316.084555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.084555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.084555 (E_RNA) where: Base-Base interactions energy: -201.642 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.574 local terms energy: -113.868562 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -16.026 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: 272 Temperature: 1.250000 Total energy: -149.046214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.046214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.046214 (E_RNA) where: Base-Base interactions energy: -65.227 where: short stacking energy: -52.109 Base-Backbone interact. energy: 1.035 local terms energy: -84.854948 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -18.434 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -147.840356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.840356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.840356 (E_RNA) where: Base-Base interactions energy: -72.646 where: short stacking energy: -51.839 Base-Backbone interact. energy: 1.426 local terms energy: -76.619994 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -0.435 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -141.437411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.437411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.437411 (E_RNA) where: Base-Base interactions energy: -48.663 where: short stacking energy: -34.133 Base-Backbone interact. energy: 3.603 local terms energy: -96.377739 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -2.667 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -565.779275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.779275 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.212 local terms energy: -160.028394 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.746 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -560.959805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959805 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.008 local terms energy: -163.250936 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -542.446657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.446657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446657 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.088 local terms energy: -149.176270 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -540.623159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.623159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.623159 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.006 local terms energy: -151.478949 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.431 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -467.000447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000447 (E_RNA) where: Base-Base interactions energy: -333.836 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.424 local terms energy: -132.740367 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.497 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -445.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.283549 (E_RNA) where: Base-Base interactions energy: -321.817 where: short stacking energy: -120.567 Base-Backbone interact. energy: -0.622 local terms energy: -122.843981 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -332.738836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738836 (E_RNA) where: Base-Base interactions energy: -227.486 where: short stacking energy: -103.519 Base-Backbone interact. energy: 0.589 local terms energy: -105.841765 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -134.955751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.955751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.955751 (E_RNA) where: Base-Base interactions energy: -56.905 where: short stacking energy: -46.376 Base-Backbone interact. energy: 0.321 local terms energy: -79.415202 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -128.281219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.281219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.281219 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -38.279 Base-Backbone interact. energy: -1.778 local terms energy: -83.756881 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -134.932605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.932605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.932605 (E_RNA) where: Base-Base interactions energy: -58.591 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.465 local terms energy: -75.876853 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -564.551648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551648 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -159.701753 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.861 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -566.137909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137909 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.241 local terms energy: -165.395913 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -51.567 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -543.604754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.604754 (E_RNA) where: Base-Base interactions energy: -389.397 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.240 local terms energy: -154.110478 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -527.602655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.602655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.602655 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.001 local terms energy: -147.452823 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -461.635559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.635559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.635559 (E_RNA) where: Base-Base interactions energy: -326.455 where: short stacking energy: -133.523 Base-Backbone interact. energy: 1.065 local terms energy: -136.245679 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -467.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.406629 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.326 local terms energy: -135.792266 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -319.869458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.869458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.869458 (E_RNA) where: Base-Base interactions energy: -207.436 where: short stacking energy: -74.025 Base-Backbone interact. energy: -1.711 local terms energy: -110.722965 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -182.333951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.333951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.333951 (E_RNA) where: Base-Base interactions energy: -90.305 where: short stacking energy: -43.136 Base-Backbone interact. energy: 0.387 local terms energy: -92.415479 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -136.961969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.961969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.961969 (E_RNA) where: Base-Base interactions energy: -59.572 where: short stacking energy: -52.920 Base-Backbone interact. energy: 2.165 local terms energy: -79.554423 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -4.985 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -117.494319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.494319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.494319 (E_RNA) where: Base-Base interactions energy: -55.428 where: short stacking energy: -35.882 Base-Backbone interact. energy: -0.407 local terms energy: -61.658662 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: 3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -567.054720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.054720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054720 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.010 local terms energy: -167.439724 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -567.030476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.030476 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.047 local terms energy: -159.688359 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -50.551 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -542.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467011 (E_RNA) where: Base-Base interactions energy: -389.015 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.048 local terms energy: -153.404245 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -531.490574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.490574 (E_RNA) where: Base-Base interactions energy: -393.059 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.097 local terms energy: -138.335224 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -46.269 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -486.623733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.623733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.623733 (E_RNA) where: Base-Base interactions energy: -364.379 where: short stacking energy: -135.489 Base-Backbone interact. energy: 0.396 local terms energy: -122.640421 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -453.235695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.235695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.235695 (E_RNA) where: Base-Base interactions energy: -324.490 where: short stacking energy: -123.187 Base-Backbone interact. energy: -0.184 local terms energy: -128.561659 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -34.103 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -333.301486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.301486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.301486 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.462 local terms energy: -115.546458 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -161.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.814570 (E_RNA) where: Base-Base interactions energy: -93.129 where: short stacking energy: -35.598 Base-Backbone interact. energy: 0.353 local terms energy: -69.038145 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -6.446 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -177.893363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.893363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.893363 (E_RNA) where: Base-Base interactions energy: -86.877 where: short stacking energy: -46.878 Base-Backbone interact. energy: -0.257 local terms energy: -90.759272 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -7.117 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -134.128026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.128026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.128026 (E_RNA) where: Base-Base interactions energy: -68.912 where: short stacking energy: -36.772 Base-Backbone interact. energy: 0.068 local terms energy: -65.283595 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -568.643707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.643707 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.023 local terms energy: -158.887524 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.777911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777911 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.063 local terms energy: -162.625490 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.775 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -551.697930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.697930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.697930 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.006 local terms energy: -155.224981 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -542.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.050280 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.630 local terms energy: -151.435414 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -48.070 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -474.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974529 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.806 local terms energy: -122.360270 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -483.713055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.713055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.713055 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -133.217 Base-Backbone interact. energy: 1.334 local terms energy: -131.439621 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -334.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.819738 (E_RNA) where: Base-Base interactions energy: -213.071 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.105 local terms energy: -121.643840 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -222.869184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.869184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869184 (E_RNA) where: Base-Base interactions energy: -124.485 where: short stacking energy: -68.774 Base-Backbone interact. energy: 1.225 local terms energy: -99.609220 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -181.956088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.956088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.956088 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.335 local terms energy: -93.433290 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -201.443664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.443664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.443664 (E_RNA) where: Base-Base interactions energy: -104.794 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.362 local terms energy: -96.287079 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -6.103 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -574.087144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.087144 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.000 local terms energy: -165.749868 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -555.863287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.863287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863287 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.198 local terms energy: -161.243103 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.137 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -544.807274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.807274 (E_RNA) where: Base-Base interactions energy: -391.938 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.009 local terms energy: -152.859784 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -486.743644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743644 (E_RNA) where: Base-Base interactions energy: -347.731 where: short stacking energy: -129.979 Base-Backbone interact. energy: -0.683 local terms energy: -138.373884 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -531.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553012 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -145.858 Base-Backbone interact. energy: -0.502 local terms energy: -143.881088 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -45.969 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -484.356346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.356346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.356346 (E_RNA) where: Base-Base interactions energy: -347.881 where: short stacking energy: -130.212 Base-Backbone interact. energy: -0.349 local terms energy: -136.127228 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -338.470075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.470075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.470075 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -89.562 Base-Backbone interact. energy: 0.102 local terms energy: -105.150391 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.780 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -233.415732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.415732 (E_RNA) where: Base-Base interactions energy: -129.479 where: short stacking energy: -61.663 Base-Backbone interact. energy: -0.264 local terms energy: -103.673130 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -12.045 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -127.029586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.029586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.029586 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.931 local terms energy: -88.066565 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -190.095884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.095884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.095884 (E_RNA) where: Base-Base interactions energy: -104.359 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.736 local terms energy: -85.001348 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -14.208 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -566.219338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.219338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.219338 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.016 local terms energy: -157.967564 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -555.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.660477 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.009 local terms energy: -153.898869 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.565 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -499.422896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.422896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422896 (E_RNA) where: Base-Base interactions energy: -345.246 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.381 local terms energy: -153.796128 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -542.937118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.937118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.937118 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.286 local terms energy: -153.695660 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -538.336754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.336754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.336754 (E_RNA) where: Base-Base interactions energy: -390.894 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.129 local terms energy: -147.313315 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -47.046 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -485.305150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.305150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.305150 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -131.296 Base-Backbone interact. energy: 3.860 local terms energy: -132.784802 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.527 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -326.270803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.270803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270803 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.292 local terms energy: -101.010283 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -282.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.860619 (E_RNA) where: Base-Base interactions energy: -174.798 where: short stacking energy: -64.444 Base-Backbone interact. energy: -0.863 local terms energy: -107.200159 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -181.164882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.164882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.164882 (E_RNA) where: Base-Base interactions energy: -92.646 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.545 local terms energy: -87.973693 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -127.970321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.970321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.970321 (E_RNA) where: Base-Base interactions energy: -50.893 where: short stacking energy: -36.728 Base-Backbone interact. energy: 6.730 local terms energy: -83.806648 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -571.179798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179798 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.003 local terms energy: -163.424440 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -554.280589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280589 (E_RNA) where: Base-Base interactions energy: -401.112 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.004 local terms energy: -153.164403 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -44.310 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -492.429286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.429286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429286 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.990 local terms energy: -138.523179 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -535.735109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.735109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.735109 (E_RNA) where: Base-Base interactions energy: -383.437 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.033 local terms energy: -152.265264 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -531.594961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594961 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.023 local terms energy: -148.889489 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -490.316687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.316687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.316687 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -130.629 Base-Backbone interact. energy: -1.986 local terms energy: -136.199130 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -313.948212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.948212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.948212 (E_RNA) where: Base-Base interactions energy: -200.281 where: short stacking energy: -72.713 Base-Backbone interact. energy: 0.355 local terms energy: -114.235490 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -14.967 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: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -295.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.099152 (E_RNA) where: Base-Base interactions energy: -188.883 where: short stacking energy: -67.825 Base-Backbone interact. energy: -0.568 local terms energy: -105.647758 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -12.229 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: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -201.623780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.623780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.623780 (E_RNA) where: Base-Base interactions energy: -103.751 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.206 local terms energy: -97.666498 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -135.376433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.376433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.376433 (E_RNA) where: Base-Base interactions energy: -49.873 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.498 local terms energy: -85.005908 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: 0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -569.557342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.557342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557342 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.188 local terms energy: -163.452794 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -559.143261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143261 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.289 local terms energy: -161.315937 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -20.633 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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -543.303744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.303744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303744 (E_RNA) where: Base-Base interactions energy: -392.337 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.000 local terms energy: -150.966629 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.554 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: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -491.168595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.168595 (E_RNA) where: Base-Base interactions energy: -353.784 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.426 local terms energy: -136.958553 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -32.659 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -541.846533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846533 (E_RNA) where: Base-Base interactions energy: -390.460 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.280 local terms energy: -151.106215 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -497.346104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.346104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.346104 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.410 local terms energy: -128.393803 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -315.689237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.689237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.689237 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -86.709 Base-Backbone interact. energy: 2.845 local terms energy: -111.068493 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -254.321157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.321157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.321157 (E_RNA) where: Base-Base interactions energy: -162.517 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.838 local terms energy: -90.965673 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -213.780306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.780306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.780306 (E_RNA) where: Base-Base interactions energy: -115.418 where: short stacking energy: -62.638 Base-Backbone interact. energy: 0.391 local terms energy: -98.753722 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -132.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.228581 (E_RNA) where: Base-Base interactions energy: -58.392 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.305 local terms energy: -73.531842 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: 2.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -562.849839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849839 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.617 local terms energy: -163.447605 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -547.939513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.939513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939513 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.005 local terms energy: -154.966606 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -554.702767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.702767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702767 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.002 local terms energy: -152.533714 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.566 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -541.271746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271746 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.127 local terms energy: -156.072858 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -470.249675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.249675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.249675 (E_RNA) where: Base-Base interactions energy: -338.972 where: short stacking energy: -123.821 Base-Backbone interact. energy: 1.158 local terms energy: -132.435481 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -35.275 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -484.476070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.476070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.476070 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -131.904 Base-Backbone interact. energy: -2.568 local terms energy: -122.808465 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -32.628 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -308.437628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.437628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.437628 (E_RNA) where: Base-Base interactions energy: -193.220 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.116 local terms energy: -115.101219 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -26.048 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -301.707030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.707030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.707030 (E_RNA) where: Base-Base interactions energy: -190.348 where: short stacking energy: -77.382 Base-Backbone interact. energy: -1.343 local terms energy: -110.016367 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -13.694 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: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -194.492861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.492861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.492861 (E_RNA) where: Base-Base interactions energy: -94.216 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.582 local terms energy: -99.694522 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -138.676621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.676621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.676621 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -37.967 Base-Backbone interact. energy: 1.144 local terms energy: -98.096356 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -2.814 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -568.716446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.716446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.716446 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.018 local terms energy: -163.693758 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -547.942008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942008 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.082904 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.065 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -552.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981339 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.250 local terms energy: -157.992943 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.571 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -549.316373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.316373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316373 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.004 local terms energy: -148.940485 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -502.508469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.508469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508469 (E_RNA) where: Base-Base interactions energy: -357.331 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.743 local terms energy: -144.434881 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -487.803603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.803603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803603 (E_RNA) where: Base-Base interactions energy: -349.540 where: short stacking energy: -120.398 Base-Backbone interact. energy: 0.772 local terms energy: -139.035482 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -33.282 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -298.803123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.803123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.803123 (E_RNA) where: Base-Base interactions energy: -186.878 where: short stacking energy: -89.896 Base-Backbone interact. energy: 0.285 local terms energy: -112.209351 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -251.076945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.076945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.076945 (E_RNA) where: Base-Base interactions energy: -138.311 where: short stacking energy: -62.959 Base-Backbone interact. energy: -0.245 local terms energy: -112.520983 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -158.607138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.607138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.607138 (E_RNA) where: Base-Base interactions energy: -83.680 where: short stacking energy: -45.159 Base-Backbone interact. energy: -0.774 local terms energy: -74.153341 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -9.222 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: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -139.271189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.271189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.271189 (E_RNA) where: Base-Base interactions energy: -48.100 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.435 local terms energy: -90.736483 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: 2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -564.714067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714067 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.049 local terms energy: -154.831742 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.768 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: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -557.069788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069788 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.518 local terms energy: -156.432518 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -46.973 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -537.778693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.778693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778693 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.010 local terms energy: -153.246639 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -42.309 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: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -503.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.410616 (E_RNA) where: Base-Base interactions energy: -370.715 where: short stacking energy: -137.957 Base-Backbone interact. energy: 0.876 local terms energy: -133.570886 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -538.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127717 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.026 local terms energy: -147.174412 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -472.882478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.882478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.882478 (E_RNA) where: Base-Base interactions energy: -335.436 where: short stacking energy: -134.991 Base-Backbone interact. energy: -0.200 local terms energy: -137.246777 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -34.527 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -322.901889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.901889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.901889 (E_RNA) where: Base-Base interactions energy: -221.664 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.340 local terms energy: -101.209474 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -16.958 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: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -288.013705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.013705 (E_RNA) where: Base-Base interactions energy: -187.046 where: short stacking energy: -72.000 Base-Backbone interact. energy: 0.081 local terms energy: -101.049197 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -166.539540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.539540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.539540 (E_RNA) where: Base-Base interactions energy: -70.910 where: short stacking energy: -51.596 Base-Backbone interact. energy: -0.332 local terms energy: -95.297467 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -134.740680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.740680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.740680 (E_RNA) where: Base-Base interactions energy: -42.764 where: short stacking energy: -30.214 Base-Backbone interact. energy: 0.443 local terms energy: -92.419813 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -559.593719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593719 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.519 local terms energy: -159.173580 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -19.702 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -558.792248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792248 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.005 local terms energy: -165.230065 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -29.722 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -501.660109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.660109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660109 (E_RNA) where: Base-Base interactions energy: -358.436 where: short stacking energy: -144.243 Base-Backbone interact. energy: 1.846 local terms energy: -145.069717 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -42.523 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -540.974224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974224 (E_RNA) where: Base-Base interactions energy: -385.642 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.006 local terms energy: -155.326254 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -540.069279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.069279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.069279 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.027 local terms energy: -149.012908 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -473.130808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.130808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.130808 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -135.503 Base-Backbone interact. energy: 0.023 local terms energy: -124.081015 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -303.179155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.179155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.179155 (E_RNA) where: Base-Base interactions energy: -190.567 where: short stacking energy: -86.623 Base-Backbone interact. energy: 0.138 local terms energy: -112.750195 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -14.138 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -302.393303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.393303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.393303 (E_RNA) where: Base-Base interactions energy: -189.471 where: short stacking energy: -76.337 Base-Backbone interact. energy: -0.212 local terms energy: -112.710380 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -152.484426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.484426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.484426 (E_RNA) where: Base-Base interactions energy: -56.227 where: short stacking energy: -49.307 Base-Backbone interact. energy: -1.122 local terms energy: -97.435710 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -138.474226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.474226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.474226 (E_RNA) where: Base-Base interactions energy: -62.874 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.146 local terms energy: -75.454906 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.618 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -562.695961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695961 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.014 local terms energy: -158.420586 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -563.014577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.014577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014577 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.001 local terms energy: -160.984865 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.171 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: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -513.375344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.375344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375344 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -134.674 Base-Backbone interact. energy: -0.321 local terms energy: -149.453415 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -533.872131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872131 (E_RNA) where: Base-Base interactions energy: -389.880 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.063 local terms energy: -143.928604 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -45.565 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: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -539.777383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777383 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.002 local terms energy: -151.945904 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -452.852509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.852509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.852509 (E_RNA) where: Base-Base interactions energy: -316.532 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.425 local terms energy: -135.895505 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -352.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.605382 (E_RNA) where: Base-Base interactions energy: -228.763 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.252 local terms energy: -123.589700 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -293.333232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.333232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.333232 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.255 local terms energy: -94.960814 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -151.110610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.110610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.110610 (E_RNA) where: Base-Base interactions energy: -56.223 where: short stacking energy: -49.499 Base-Backbone interact. energy: 0.275 local terms energy: -95.162115 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -132.432223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.432223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.432223 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.533 local terms energy: -84.812394 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -556.745583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.745583 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.069 local terms energy: -161.491984 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -557.341567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.341567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341567 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.003 local terms energy: -151.673350 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -556.626588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626588 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.612 local terms energy: -160.947422 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -517.550268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.550268 (E_RNA) where: Base-Base interactions energy: -371.198 where: short stacking energy: -138.832 Base-Backbone interact. energy: -1.112 local terms energy: -145.240138 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -521.133359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.133359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.133359 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.004 local terms energy: -139.573552 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -462.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.014457 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -124.156 Base-Backbone interact. energy: 5.594 local terms energy: -127.318557 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -353.095125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.095125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.095125 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -105.013 Base-Backbone interact. energy: -1.053 local terms energy: -122.677541 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -295.517919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.517919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.517919 (E_RNA) where: Base-Base interactions energy: -190.092 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.061 local terms energy: -105.364474 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -148.325613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.325613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.325613 (E_RNA) where: Base-Base interactions energy: -58.618 where: short stacking energy: -46.674 Base-Backbone interact. energy: -1.936 local terms energy: -87.896841 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -121.048968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048968 (E_RNA) where: Base-Base interactions energy: -33.066 where: short stacking energy: -30.916 Base-Backbone interact. energy: 1.142 local terms energy: -89.124948 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: 7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -559.558257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558257 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.214 local terms energy: -153.989987 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.407 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -557.301506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301506 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.002 local terms energy: -165.584843 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -558.241333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.241333 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.002 local terms energy: -160.816738 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -540.800117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.800117 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.081 local terms energy: -157.118655 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -485.037122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.037122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.037122 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -124.546 Base-Backbone interact. energy: -2.941 local terms energy: -137.692495 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -449.896927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.896927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.896927 (E_RNA) where: Base-Base interactions energy: -322.112 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.997 local terms energy: -126.787876 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -393.933149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.933149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.933149 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.407 local terms energy: -124.938224 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -338.270924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.270924 (E_RNA) where: Base-Base interactions energy: -219.991 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.828 local terms energy: -117.451971 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -22.035 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -178.288360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.288360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.288360 (E_RNA) where: Base-Base interactions energy: -89.120 where: short stacking energy: -54.564 Base-Backbone interact. energy: -0.277 local terms energy: -88.890849 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -10.853 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -122.097500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.097500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.097500 (E_RNA) where: Base-Base interactions energy: -47.579 where: short stacking energy: -42.918 Base-Backbone interact. energy: 1.821 local terms energy: -76.403759 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -565.781811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781811 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.014 local terms energy: -157.431029 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -552.631054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631054 (E_RNA) where: Base-Base interactions energy: -404.239 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.044 local terms energy: -148.348332 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -551.743764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.743764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743764 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.001 local terms energy: -149.694462 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.887 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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -537.032336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.032336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.032336 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.007 local terms energy: -155.420120 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -497.383830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.383830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.383830 (E_RNA) where: Base-Base interactions energy: -360.856 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.554 local terms energy: -135.973807 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -38.093 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -422.358112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.358112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.358112 (E_RNA) where: Base-Base interactions energy: -306.486 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.402 local terms energy: -115.470066 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -350.406447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.406447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.406447 (E_RNA) where: Base-Base interactions energy: -227.275 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.152 local terms energy: -122.979395 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -25.025 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -393.815362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.815362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.815362 (E_RNA) where: Base-Base interactions energy: -271.490 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.278 local terms energy: -122.048026 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -174.677058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.677058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.677058 (E_RNA) where: Base-Base interactions energy: -93.519 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.257 local terms energy: -80.901036 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -154.122975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.122975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.122975 (E_RNA) where: Base-Base interactions energy: -76.066 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.318 local terms energy: -77.739059 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: 7.953 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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -562.810020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810020 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.622610 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -553.508510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.508510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.508510 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.042 local terms energy: -151.981638 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.970 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: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -552.220692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.220692 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.004 local terms energy: -161.209983 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -539.965568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965568 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.032 local terms energy: -145.816333 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -506.723150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.723150 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -141.897 Base-Backbone interact. energy: 0.389 local terms energy: -140.330521 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -42.405 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -435.087733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.087733 (E_RNA) where: Base-Base interactions energy: -311.128 where: short stacking energy: -107.415 Base-Backbone interact. energy: 3.615 local terms energy: -127.574057 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -354.357254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.357254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.357254 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -93.608 Base-Backbone interact. energy: -0.822 local terms energy: -118.917623 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -346.440414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.440414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.440414 (E_RNA) where: Base-Base interactions energy: -231.448 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.106 local terms energy: -115.144792 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -129.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.711092 (E_RNA) where: Base-Base interactions energy: -51.255 where: short stacking energy: -43.410 Base-Backbone interact. energy: 6.343 local terms energy: -86.547318 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -208.599925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.599925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.599925 (E_RNA) where: Base-Base interactions energy: -117.702 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.178 local terms energy: -90.881462 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -574.688645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688645 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.123 local terms energy: -170.212452 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -51.194 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: 290 Temperature: 0.950000 Total energy: -544.659694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.659694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659694 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -154.507 Base-Backbone interact. energy: -0.206 local terms energy: -153.217650 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -563.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403081 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.003 local terms energy: -163.422541 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -549.427750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427750 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.010 local terms energy: -154.547131 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -489.346218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.346218 (E_RNA) where: Base-Base interactions energy: -346.109 where: short stacking energy: -127.107 Base-Backbone interact. energy: -1.652 local terms energy: -141.585191 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -37.981 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -421.200763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.200763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.200763 (E_RNA) where: Base-Base interactions energy: -306.836 where: short stacking energy: -113.129 Base-Backbone interact. energy: 0.950 local terms energy: -115.315324 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -28.319 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -380.662995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.662995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.662995 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -107.491 Base-Backbone interact. energy: 2.337 local terms energy: -123.832147 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -330.515218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.515218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.515218 (E_RNA) where: Base-Base interactions energy: -225.026 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.553 local terms energy: -104.936081 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -210.441450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.441450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.441450 (E_RNA) where: Base-Base interactions energy: -119.227 where: short stacking energy: -57.667 Base-Backbone interact. energy: -1.085 local terms energy: -90.130007 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -4.368 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -126.443414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.443414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.443414 (E_RNA) where: Base-Base interactions energy: -47.438 where: short stacking energy: -23.962 Base-Backbone interact. energy: 0.271 local terms energy: -79.641489 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: 4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -573.083330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083330 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.002 local terms energy: -161.476368 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -568.710927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.710927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710927 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.017 local terms energy: -161.398946 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -545.603919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603919 (E_RNA) where: Base-Base interactions energy: -385.829 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.010 local terms energy: -159.764644 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -505.472031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.472031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472031 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -137.751 Base-Backbone interact. energy: 2.187 local terms energy: -145.021194 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -39.137 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -536.966351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.966351 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.188 local terms energy: -151.783450 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -435.145194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.145194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.145194 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -110.490 Base-Backbone interact. energy: 1.361 local terms energy: -122.480461 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -27.438 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: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -406.798031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.798031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.798031 (E_RNA) where: Base-Base interactions energy: -268.434 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.533 local terms energy: -137.831113 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -296.250639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.250639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250639 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -77.901 Base-Backbone interact. energy: 1.251 local terms energy: -112.819409 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -211.717148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.717148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.717148 (E_RNA) where: Base-Base interactions energy: -128.857 where: short stacking energy: -48.625 Base-Backbone interact. energy: 0.003 local terms energy: -82.863208 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -127.832547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.832547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.832547 (E_RNA) where: Base-Base interactions energy: -42.616 where: short stacking energy: -42.616 Base-Backbone interact. energy: 2.212 local terms energy: -87.429186 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -572.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920397 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.003 local terms energy: -167.456091 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.341 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -554.748255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.748255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748255 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.024 local terms energy: -166.047177 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.216 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -542.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411430 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.060 local terms energy: -147.070847 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -495.499337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.499337 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -136.083 Base-Backbone interact. energy: -1.125 local terms energy: -132.057928 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -37.099 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: 292 Temperature: 1.100000 Total energy: -530.398717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.398717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.398717 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.044 local terms energy: -151.718582 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -420.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.049071 (E_RNA) where: Base-Base interactions energy: -298.016 where: short stacking energy: -116.452 Base-Backbone interact. energy: -1.666 local terms energy: -120.367144 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -403.644516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.644516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.644516 (E_RNA) where: Base-Base interactions energy: -266.408 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.391 local terms energy: -136.845766 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -325.908690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.908690 (E_RNA) where: Base-Base interactions energy: -203.910 where: short stacking energy: -87.907 Base-Backbone interact. energy: -1.044 local terms energy: -120.954415 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -20.014 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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -218.351985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.351985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.351985 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -64.435 Base-Backbone interact. energy: 1.031 local terms energy: -89.928232 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -132.302157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.302157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.302157 (E_RNA) where: Base-Base interactions energy: -49.619 where: short stacking energy: -23.217 Base-Backbone interact. energy: -0.908 local terms energy: -81.775014 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: 1.263 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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -570.186190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.186190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.186190 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -165.557457 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.350 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: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -558.601586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601586 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.364 local terms energy: -165.223488 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -541.618425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618425 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.521 local terms energy: -148.320690 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -546.010086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010086 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.002 local terms energy: -147.552810 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -504.082180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.082180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082180 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -138.084 Base-Backbone interact. energy: -1.827 local terms energy: -140.166124 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -386.766054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.766054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.766054 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.064 local terms energy: -126.375440 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -405.000317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.000317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.000317 (E_RNA) where: Base-Base interactions energy: -282.384 where: short stacking energy: -107.550 Base-Backbone interact. energy: 0.080 local terms energy: -122.696810 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -30.478 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -312.333622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.333622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.333622 (E_RNA) where: Base-Base interactions energy: -222.558 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.359 local terms energy: -89.415952 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -243.468006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.468006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.468006 (E_RNA) where: Base-Base interactions energy: -142.262 where: short stacking energy: -65.176 Base-Backbone interact. energy: -1.813 local terms energy: -99.393346 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -14.701 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -125.763650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.763650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.763650 (E_RNA) where: Base-Base interactions energy: -46.645 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.174 local terms energy: -78.944569 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: 9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -573.151535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.151535 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.576 local terms energy: -159.950798 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.514 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -558.324282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324282 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.007 local terms energy: -158.100260 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -562.009083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009083 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.008 local terms energy: -163.368997 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -547.916044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.916044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.916044 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.025 local terms energy: -154.320843 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.160 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -505.161405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.161405 (E_RNA) where: Base-Base interactions energy: -368.780 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.355 local terms energy: -136.026446 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.924 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -405.810101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.810101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.810101 (E_RNA) where: Base-Base interactions energy: -284.056 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.015 local terms energy: -121.739299 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -29.825 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -404.582144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.582144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.582144 (E_RNA) where: Base-Base interactions energy: -277.399 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.536 local terms energy: -126.647260 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -345.266858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.266858 (E_RNA) where: Base-Base interactions energy: -232.987 where: short stacking energy: -96.400 Base-Backbone interact. energy: -0.550 local terms energy: -114.182290 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -270.148177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.148177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.148177 (E_RNA) where: Base-Base interactions energy: -156.586 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.623 local terms energy: -112.939475 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -119.317579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.317579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.317579 (E_RNA) where: Base-Base interactions energy: -48.235 where: short stacking energy: -33.967 Base-Backbone interact. energy: 1.259 local terms energy: -72.487747 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -572.550218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.550218 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -163.345 Base-Backbone interact. energy: 1.051 local terms energy: -166.735354 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.272 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: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -571.398004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.398004 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -165.840380 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -51.880 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -556.120711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.120711 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.007 local terms energy: -154.336389 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -495.075448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.075448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.075448 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -139.332 Base-Backbone interact. energy: -1.069 local terms energy: -131.620460 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -37.225 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: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -529.273100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.273100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.273100 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.049 local terms energy: -145.768768 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -423.278598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.278598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.278598 (E_RNA) where: Base-Base interactions energy: -289.060 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.848 local terms energy: -133.370818 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -30.754 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: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -373.115167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.115167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.115167 (E_RNA) where: Base-Base interactions energy: -243.791 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.268 local terms energy: -129.056294 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -341.766865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.766865 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.141 local terms energy: -113.081277 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.195 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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -243.114340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.114340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.114340 (E_RNA) where: Base-Base interactions energy: -154.976 where: short stacking energy: -67.048 Base-Backbone interact. energy: 5.897 local terms energy: -94.035078 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -6.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -142.213300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.213300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.213300 (E_RNA) where: Base-Base interactions energy: -52.720 where: short stacking energy: -36.294 Base-Backbone interact. energy: -0.506 local terms energy: -90.414038 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.269 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: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -574.201167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201167 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.123 local terms energy: -165.004615 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -566.174857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.174857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.174857 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.002 local terms energy: -163.952489 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -547.642537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642537 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.323 local terms energy: -152.851829 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -493.614790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.614790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614790 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.385 local terms energy: -140.858133 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -520.947523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.947523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.947523 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.366 local terms energy: -132.209381 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -416.939124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939124 (E_RNA) where: Base-Base interactions energy: -295.012 where: short stacking energy: -124.810 Base-Backbone interact. energy: 1.370 local terms energy: -123.296669 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -31.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -368.139381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.139381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.139381 (E_RNA) where: Base-Base interactions energy: -245.505 where: short stacking energy: -100.653 Base-Backbone interact. energy: 1.914 local terms energy: -132.043303 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -366.006693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.006693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.006693 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -102.683 Base-Backbone interact. energy: -0.055 local terms energy: -127.720092 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -28.078 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -247.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.397416 (E_RNA) where: Base-Base interactions energy: -143.255 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.519 local terms energy: -103.623208 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -147.265442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.265442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.265442 (E_RNA) where: Base-Base interactions energy: -74.670 where: short stacking energy: -45.329 Base-Backbone interact. energy: -0.569 local terms energy: -72.027071 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: 2.560 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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -569.903839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903839 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.006 local terms energy: -166.979885 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -26.172 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -553.004079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004079 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.010 local terms energy: -155.371057 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -555.454477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454477 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.576 local terms energy: -158.763242 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.295 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: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -530.983191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.983191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.983191 (E_RNA) where: Base-Base interactions energy: -378.934 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.053 local terms energy: -151.996286 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -483.497266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.497266 (E_RNA) where: Base-Base interactions energy: -348.190 where: short stacking energy: -128.522 Base-Backbone interact. energy: -1.017 local terms energy: -134.290818 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -413.034898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.034898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.034898 (E_RNA) where: Base-Base interactions energy: -277.460 where: short stacking energy: -109.098 Base-Backbone interact. energy: -1.549 local terms energy: -134.026359 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -404.549870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.549870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.549870 (E_RNA) where: Base-Base interactions energy: -283.460 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.362 local terms energy: -120.728185 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -22.763 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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -353.088894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.088894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.088894 (E_RNA) where: Base-Base interactions energy: -233.289 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.256 local terms energy: -119.544145 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -251.115277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.115277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.115277 (E_RNA) where: Base-Base interactions energy: -137.650 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.316 local terms energy: -113.148426 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -6.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -129.419870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.419870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.419870 (E_RNA) where: Base-Base interactions energy: -43.388 where: short stacking energy: -39.468 Base-Backbone interact. energy: -0.407 local terms energy: -86.411737 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -562.058845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058845 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.003 local terms energy: -162.366374 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.732 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -554.865307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.865307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865307 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.004 local terms energy: -161.354657 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.307 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -552.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.977003 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.575 local terms energy: -156.346613 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -535.159240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159240 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.318 local terms energy: -145.602662 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -483.182061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.182061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.182061 (E_RNA) where: Base-Base interactions energy: -357.484 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.625 local terms energy: -125.072381 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -419.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.824155 (E_RNA) where: Base-Base interactions energy: -299.532 where: short stacking energy: -116.651 Base-Backbone interact. energy: -1.720 local terms energy: -118.572630 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -31.071 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -382.435056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.435056 (E_RNA) where: Base-Base interactions energy: -266.640 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.360 local terms energy: -116.253219 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -347.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.218502 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.353 local terms energy: -106.001008 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -25.487 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -258.832256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.832256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.832256 (E_RNA) where: Base-Base interactions energy: -149.953 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.262 local terms energy: -108.617727 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -141.694689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.694689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.694689 (E_RNA) where: Base-Base interactions energy: -64.587 where: short stacking energy: -30.921 Base-Backbone interact. energy: 0.505 local terms energy: -77.612859 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: 5.467 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -567.307902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307902 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.122 local terms energy: -163.292723 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -571.347565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347565 (E_RNA) where: Base-Base interactions energy: -410.488 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.301886 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.792 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: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -556.805066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.805066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805066 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.163 local terms energy: -150.314266 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -542.246103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.246103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.246103 (E_RNA) where: Base-Base interactions energy: -387.743 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.003 local terms energy: -154.500391 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -481.612035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.612035 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -131.712 Base-Backbone interact. energy: -1.090 local terms energy: -121.476248 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -408.525623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.525623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.525623 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -109.263 Base-Backbone interact. energy: -0.728 local terms energy: -129.618772 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -29.284 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -429.797095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.797095 (E_RNA) where: Base-Base interactions energy: -304.831 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.728 local terms energy: -123.238630 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -343.816739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.816739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.816739 (E_RNA) where: Base-Base interactions energy: -226.026 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.326 local terms energy: -117.464715 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -271.519325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.519325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.519325 (E_RNA) where: Base-Base interactions energy: -170.360 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.437 local terms energy: -100.723121 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -12.550 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: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -137.032052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.032052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.032052 (E_RNA) where: Base-Base interactions energy: -60.209 where: short stacking energy: -47.483 Base-Backbone interact. energy: 0.482 local terms energy: -77.304880 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: 1.350 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: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -563.985755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.985755 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.031 local terms energy: -160.579341 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -556.724363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724363 (E_RNA) where: Base-Base interactions energy: -396.270 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.576 local terms energy: -159.878422 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.862 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -551.037209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.037209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037209 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.002 local terms energy: -162.303996 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.993 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: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -545.674765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674765 (E_RNA) where: Base-Base interactions energy: -384.829 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.246 local terms energy: -160.600102 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.414 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -489.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.577945 (E_RNA) where: Base-Base interactions energy: -332.886 where: short stacking energy: -123.357 Base-Backbone interact. energy: -2.444 local terms energy: -154.248220 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -36.436 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -419.317981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.317981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.317981 (E_RNA) where: Base-Base interactions energy: -287.539 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.540 local terms energy: -131.239374 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -427.702717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.702717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.702717 (E_RNA) where: Base-Base interactions energy: -295.238 where: short stacking energy: -114.893 Base-Backbone interact. energy: 1.308 local terms energy: -133.772685 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -28.417 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -348.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.817449 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.550 local terms energy: -129.344016 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -30.228 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -272.121940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.121940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.121940 (E_RNA) where: Base-Base interactions energy: -156.638 where: short stacking energy: -69.948 Base-Backbone interact. energy: -1.188 local terms energy: -114.295418 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -128.905326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.905326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.905326 (E_RNA) where: Base-Base interactions energy: -40.913 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.066 local terms energy: -87.926600 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -566.155897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.155897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.155897 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.042 local terms energy: -165.382786 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -560.661463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.661463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661463 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.416 local terms energy: -158.651582 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -544.229252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.229252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229252 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.003 local terms energy: -155.306511 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.760 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: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -553.090896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090896 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.017 local terms energy: -156.781943 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -52.305 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -498.099060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.099060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.099060 (E_RNA) where: Base-Base interactions energy: -358.861 where: short stacking energy: -133.313 Base-Backbone interact. energy: 0.430 local terms energy: -139.668060 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -408.603396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.603396 (E_RNA) where: Base-Base interactions energy: -288.549 where: short stacking energy: -109.138 Base-Backbone interact. energy: 0.826 local terms energy: -120.880804 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -398.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.367772 (E_RNA) where: Base-Base interactions energy: -269.924 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.389 local terms energy: -128.055550 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -27.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -318.840854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.840854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.840854 (E_RNA) where: Base-Base interactions energy: -209.977 where: short stacking energy: -90.005 Base-Backbone interact. energy: 0.377 local terms energy: -109.240750 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -244.908948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.908948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.908948 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.779 local terms energy: -91.429856 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -133.707169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.707169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.707169 (E_RNA) where: Base-Base interactions energy: -56.296 where: short stacking energy: -38.628 Base-Backbone interact. energy: -0.580 local terms energy: -76.831103 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -572.514708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514708 (E_RNA) where: Base-Base interactions energy: -412.590 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.923734 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.482 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: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -566.013341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013341 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.041 local terms energy: -166.528626 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -549.438611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.438611 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.001 local terms energy: -162.737509 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -47.390 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: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -551.844698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.844698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844698 (E_RNA) where: Base-Base interactions energy: -392.822 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.127 local terms energy: -158.896259 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -499.410523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.410523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.410523 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -134.843 Base-Backbone interact. energy: 1.492 local terms energy: -135.083430 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -36.809 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -415.704599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.704599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704599 (E_RNA) where: Base-Base interactions energy: -295.939 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.356 local terms energy: -119.409291 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -418.950420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.950420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.950420 (E_RNA) where: Base-Base interactions energy: -295.594 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.265 local terms energy: -123.092028 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -311.511545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.511545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.511545 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.198 local terms energy: -117.035975 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -307.762703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.762703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.762703 (E_RNA) where: Base-Base interactions energy: -213.434 where: short stacking energy: -77.707 Base-Backbone interact. energy: -1.403 local terms energy: -92.925754 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -11.419 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -129.660171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.660171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.660171 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -37.742 Base-Backbone interact. energy: 1.422 local terms energy: -84.321390 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -2.164 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -574.473371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473371 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.041 local terms energy: -165.322036 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -562.888775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888775 (E_RNA) where: Base-Base interactions energy: -404.075 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.002 local terms energy: -158.811542 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -545.543051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.543051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543051 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.321 local terms energy: -158.572524 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -539.206632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.206632 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.038 local terms energy: -157.234267 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -18.900 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: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -494.429506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.429506 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -133.349 Base-Backbone interact. energy: 0.321 local terms energy: -129.337006 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -434.085585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.085585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085585 (E_RNA) where: Base-Base interactions energy: -326.250 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.440 local terms energy: -109.782569 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -421.678276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.678276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.678276 (E_RNA) where: Base-Base interactions energy: -291.991 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.159 local terms energy: -129.528133 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -335.864576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.864576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.864576 (E_RNA) where: Base-Base interactions energy: -214.112 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.354 local terms energy: -121.610222 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -266.117267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.117267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.117267 (E_RNA) where: Base-Base interactions energy: -152.235 where: short stacking energy: -75.409 Base-Backbone interact. energy: -0.077 local terms energy: -113.805192 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -130.133276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.133276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.133276 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -37.461 Base-Backbone interact. energy: -0.412 local terms energy: -78.802896 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -584.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850018 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.002 local terms energy: -172.303261 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.829 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -556.425628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425628 (E_RNA) where: Base-Base interactions energy: -406.452 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.002 local terms energy: -149.972102 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -544.954958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954958 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.001 local terms energy: -144.646241 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -532.455521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455521 (E_RNA) where: Base-Base interactions energy: -382.946 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.112 local terms energy: -149.398363 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -501.091591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091591 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -137.497 Base-Backbone interact. energy: -1.907 local terms energy: -140.648890 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -37.768 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: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -457.642809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.642809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642809 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -124.900 Base-Backbone interact. energy: -0.753 local terms energy: -133.025463 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -37.501 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: 304 Temperature: 1.200000 Total energy: -420.552554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.552554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.552554 (E_RNA) where: Base-Base interactions energy: -284.633 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.808 local terms energy: -135.111088 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -376.955040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.955040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.955040 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.158 local terms energy: -128.155976 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -267.550925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.550925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.550925 (E_RNA) where: Base-Base interactions energy: -152.711 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.439 local terms energy: -114.400414 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -124.635884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.635884 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -20.683 Base-Backbone interact. energy: -0.557 local terms energy: -70.324898 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: 8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -564.023906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.023906 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.941751 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -560.035668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.035668 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.003 local terms energy: -165.152749 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.852 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -546.245684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245684 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.260 local terms energy: -151.612317 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -542.487138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.487138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487138 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.003 local terms energy: -160.700852 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.470 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -512.199665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.199665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.199665 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -145.280 Base-Backbone interact. energy: 0.002 local terms energy: -138.038829 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -451.476851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.476851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.476851 (E_RNA) where: Base-Base interactions energy: -322.836 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.396 local terms energy: -128.244410 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -422.827369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.827369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.827369 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -109.182 Base-Backbone interact. energy: 1.206 local terms energy: -127.345618 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -352.013938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.013938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.013938 (E_RNA) where: Base-Base interactions energy: -241.031 where: short stacking energy: -98.148 Base-Backbone interact. energy: 1.734 local terms energy: -112.716958 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -255.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.036810 (E_RNA) where: Base-Base interactions energy: -149.497 where: short stacking energy: -63.277 Base-Backbone interact. energy: -0.545 local terms energy: -104.994698 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -11.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -140.260039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.260039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.260039 (E_RNA) where: Base-Base interactions energy: -61.580 where: short stacking energy: -30.730 Base-Backbone interact. energy: 0.878 local terms energy: -79.557904 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: 4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -564.657056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657056 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -162.383605 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -558.104159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.104159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104159 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.022 local terms energy: -157.964753 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.843 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: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -554.341085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.341085 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.003 local terms energy: -157.713827 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.957 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: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -543.059159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059159 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -147.508 Base-Backbone interact. energy: -0.295 local terms energy: -154.317625 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.569 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: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -501.666561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.666561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.666561 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -134.117 Base-Backbone interact. energy: 5.638 local terms energy: -134.509201 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -33.463 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -436.476377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.476377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.476377 (E_RNA) where: Base-Base interactions energy: -308.659 where: short stacking energy: -112.030 Base-Backbone interact. energy: 0.538 local terms energy: -128.356204 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -442.611259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.611259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.611259 (E_RNA) where: Base-Base interactions energy: -310.495 where: short stacking energy: -132.077 Base-Backbone interact. energy: 1.106 local terms energy: -133.221964 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -339.837351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.837351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.837351 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -103.091 Base-Backbone interact. energy: 0.588 local terms energy: -129.237620 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -245.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.913924 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -66.444 Base-Backbone interact. energy: 1.558 local terms energy: -99.353311 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -114.662107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.662107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.662107 (E_RNA) where: Base-Base interactions energy: -39.203 where: short stacking energy: -31.080 Base-Backbone interact. energy: 0.367 local terms energy: -75.826254 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: 12.317 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -558.628524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628524 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.122 local terms energy: -161.410119 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.146 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -567.500521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.500521 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.005 local terms energy: -165.902414 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -545.110816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.110816 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.002 local terms energy: -143.878600 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -47.547 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -520.455866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455866 (E_RNA) where: Base-Base interactions energy: -368.802 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.065 local terms energy: -151.589686 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -35.531 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -538.193814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.193814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.193814 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.053 local terms energy: -142.076176 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -455.420268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.420268 (E_RNA) where: Base-Base interactions energy: -326.642 where: short stacking energy: -130.755 Base-Backbone interact. energy: -0.576 local terms energy: -128.202449 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -34.008 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -440.813540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.813540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.813540 (E_RNA) where: Base-Base interactions energy: -317.424 where: short stacking energy: -133.237 Base-Backbone interact. energy: 0.606 local terms energy: -123.995655 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -38.826 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -350.932060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.932060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.932060 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.192 local terms energy: -112.177457 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -29.476 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -221.620097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.620097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.620097 (E_RNA) where: Base-Base interactions energy: -126.915 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.863 local terms energy: -93.841843 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -137.431002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.431002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.431002 (E_RNA) where: Base-Base interactions energy: -53.540 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.507 local terms energy: -83.384065 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -569.363964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363964 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.039 local terms energy: -159.304995 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.517 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: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -560.953658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953658 (E_RNA) where: Base-Base interactions energy: -394.589 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.339 local terms energy: -167.138778 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -565.017792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017792 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.690335 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -504.372336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372336 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -140.688 Base-Backbone interact. energy: -1.214 local terms energy: -131.318354 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -540.494729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.494729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494729 (E_RNA) where: Base-Base interactions energy: -390.101 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.630 local terms energy: -150.336977 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -453.247763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.247763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247763 (E_RNA) where: Base-Base interactions energy: -320.901 where: short stacking energy: -124.713 Base-Backbone interact. energy: 0.703 local terms energy: -133.049848 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -35.151 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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -436.806399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.806399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.806399 (E_RNA) where: Base-Base interactions energy: -300.377 where: short stacking energy: -120.708 Base-Backbone interact. energy: 2.189 local terms energy: -138.618563 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -33.118 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -369.096063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.096063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.096063 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -108.751 Base-Backbone interact. energy: -2.348 local terms energy: -102.423645 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -227.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.089869 (E_RNA) where: Base-Base interactions energy: -139.800 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.657 local terms energy: -86.632770 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.267 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -121.373510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.373510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.373510 (E_RNA) where: Base-Base interactions energy: -36.762 where: short stacking energy: -35.136 Base-Backbone interact. energy: -1.292 local terms energy: -84.187429 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -569.010202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010202 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -173.252 Base-Backbone interact. energy: -0.560 local terms energy: -156.422373 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -556.508227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.508227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.508227 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.020 local terms energy: -156.824858 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.059 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -559.914774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.914774 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.045 local terms energy: -163.225699 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.638 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -541.243655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243655 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.007 local terms energy: -145.610938 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -496.101189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.101189 (E_RNA) where: Base-Base interactions energy: -356.224 where: short stacking energy: -131.868 Base-Backbone interact. energy: -0.568 local terms energy: -139.309734 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -465.681462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.681462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681462 (E_RNA) where: Base-Base interactions energy: -335.968 where: short stacking energy: -128.806 Base-Backbone interact. energy: -0.457 local terms energy: -129.256455 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -34.549 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: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -439.478996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.478996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.478996 (E_RNA) where: Base-Base interactions energy: -304.543 where: short stacking energy: -122.355 Base-Backbone interact. energy: 1.965 local terms energy: -136.900731 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -386.270245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.270245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.270245 (E_RNA) where: Base-Base interactions energy: -279.040 where: short stacking energy: -106.458 Base-Backbone interact. energy: -0.230 local terms energy: -107.001055 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -303.205569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205569 (E_RNA) where: Base-Base interactions energy: -196.454 where: short stacking energy: -74.629 Base-Backbone interact. energy: -1.263 local terms energy: -108.017187 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -128.189863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.189863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.189863 (E_RNA) where: Base-Base interactions energy: -46.218 where: short stacking energy: -41.941 Base-Backbone interact. energy: -0.337 local terms energy: -81.634972 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -0.298 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -569.484404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484404 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.125 local terms energy: -160.520348 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -557.747372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.747372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747372 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.012 local terms energy: -162.706957 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.673 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -559.290837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290837 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -156.741 Base-Backbone interact. energy: 0.106 local terms energy: -165.936826 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -548.553226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.553226 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.017 local terms energy: -150.179799 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -489.840210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840210 (E_RNA) where: Base-Base interactions energy: -361.361 where: short stacking energy: -139.954 Base-Backbone interact. energy: 1.267 local terms energy: -129.746843 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -34.360 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -463.660383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.660383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.660383 (E_RNA) where: Base-Base interactions energy: -338.594 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.459 local terms energy: -124.637089 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -431.309691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.309691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.309691 (E_RNA) where: Base-Base interactions energy: -302.648 where: short stacking energy: -122.060 Base-Backbone interact. energy: 0.583 local terms energy: -129.244831 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -372.934093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.934093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.934093 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -90.932 Base-Backbone interact. energy: -0.199 local terms energy: -117.996581 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -293.117756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.117756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.117756 (E_RNA) where: Base-Base interactions energy: -194.859 where: short stacking energy: -84.801 Base-Backbone interact. energy: -1.568 local terms energy: -96.799338 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -3.014 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: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -125.692289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.692289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.692289 (E_RNA) where: Base-Base interactions energy: -55.661 where: short stacking energy: -36.653 Base-Backbone interact. energy: 0.742 local terms energy: -70.772888 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: 1.828 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: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -575.725529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725529 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.001 local terms energy: -164.595900 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -565.237779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.237779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.237779 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.010 local terms energy: -161.718674 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.345 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -543.209934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.209934 (E_RNA) where: Base-Base interactions energy: -386.817 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.296 local terms energy: -156.097531 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -532.651559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.651559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651559 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.001 local terms energy: -134.958595 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -46.310 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -490.436574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436574 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.082 local terms energy: -125.200631 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -450.802487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.802487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.802487 (E_RNA) where: Base-Base interactions energy: -321.060 where: short stacking energy: -127.432 Base-Backbone interact. energy: 0.171 local terms energy: -129.914007 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -32.380 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -414.804078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.804078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.804078 (E_RNA) where: Base-Base interactions energy: -294.158 where: short stacking energy: -114.292 Base-Backbone interact. energy: -0.044 local terms energy: -120.602399 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -27.380 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: 311 Temperature: 1.250000 Total energy: -377.876004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876004 (E_RNA) where: Base-Base interactions energy: -254.001 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.073 local terms energy: -123.802825 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -286.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182616 (E_RNA) where: Base-Base interactions energy: -179.592 where: short stacking energy: -72.223 Base-Backbone interact. energy: 1.061 local terms energy: -107.733867 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -136.289933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.289933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.289933 (E_RNA) where: Base-Base interactions energy: -65.084 where: short stacking energy: -37.568 Base-Backbone interact. energy: -1.466 local terms energy: -69.740184 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.586 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -572.671380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.671380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671380 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.005 local terms energy: -161.230594 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.924 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -558.524673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.524673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524673 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.033 local terms energy: -155.148270 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -556.704274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704274 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.002 local terms energy: -161.488732 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -540.873993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.873993 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -147.440 Base-Backbone interact. energy: 0.425 local terms energy: -155.616254 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -50.376 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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -469.427568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.427568 (E_RNA) where: Base-Base interactions energy: -346.380 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.333 local terms energy: -122.714584 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -431.630064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.630064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630064 (E_RNA) where: Base-Base interactions energy: -321.199 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.636 local terms energy: -109.795670 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -393.482371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.482371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482371 (E_RNA) where: Base-Base interactions energy: -264.371 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.683 local terms energy: -128.427964 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -406.872030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.872030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.872030 (E_RNA) where: Base-Base interactions energy: -271.736 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.859 local terms energy: -134.276784 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -306.580562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.580562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.580562 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -76.295 Base-Backbone interact. energy: 0.116 local terms energy: -111.859990 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -161.881538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.881538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.881538 (E_RNA) where: Base-Base interactions energy: -84.303 where: short stacking energy: -28.032 Base-Backbone interact. energy: -0.486 local terms energy: -77.092838 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -568.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233306 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.013 local terms energy: -167.341343 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.079 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -572.640064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.640064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.640064 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.001 local terms energy: -164.932962 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.095 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: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -559.002572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002572 (E_RNA) where: Base-Base interactions energy: -394.791 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.002 local terms energy: -164.379160 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -544.326435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.326435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326435 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.002 local terms energy: -154.554929 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.881 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: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -481.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.184971 (E_RNA) where: Base-Base interactions energy: -349.113 where: short stacking energy: -126.984 Base-Backbone interact. energy: 1.576 local terms energy: -133.648491 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -31.682 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: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -463.496585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.496585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.496585 (E_RNA) where: Base-Base interactions energy: -337.487 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.897 local terms energy: -125.112719 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -392.853338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.853338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.853338 (E_RNA) where: Base-Base interactions energy: -263.266 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.773 local terms energy: -128.814536 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -401.862986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.862986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862986 (E_RNA) where: Base-Base interactions energy: -278.177 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.355 local terms energy: -123.330369 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -30.164 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -311.987178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.987178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.987178 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.922 local terms energy: -110.271031 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -140.794999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.794999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.794999 (E_RNA) where: Base-Base interactions energy: -64.823 where: short stacking energy: -40.511 Base-Backbone interact. energy: -0.300 local terms energy: -75.671731 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -557.914153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.914153 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.013 local terms energy: -154.261771 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -567.619015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619015 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.289 local terms energy: -160.018272 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -555.417294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417294 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.246 local terms energy: -158.914580 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -25.063 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -550.350090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350090 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.000 local terms energy: -151.694978 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -483.448201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448201 (E_RNA) where: Base-Base interactions energy: -360.188 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.680 local terms energy: -122.873688 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -450.431357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.431357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.431357 (E_RNA) where: Base-Base interactions energy: -316.660 where: short stacking energy: -121.782 Base-Backbone interact. energy: 1.753 local terms energy: -135.524253 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -33.341 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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -415.043684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.043684 (E_RNA) where: Base-Base interactions energy: -302.676 where: short stacking energy: -121.399 Base-Backbone interact. energy: -1.591 local terms energy: -110.776778 where: bonds (distance) C4'-P energy: -8.996 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -410.540508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.540508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.540508 (E_RNA) where: Base-Base interactions energy: -275.233 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.112 local terms energy: -135.195632 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -33.236 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -316.073482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.073482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.073482 (E_RNA) where: Base-Base interactions energy: -215.474 where: short stacking energy: -84.605 Base-Backbone interact. energy: -1.443 local terms energy: -99.584501 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -124.426938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.426938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.426938 (E_RNA) where: Base-Base interactions energy: -52.631 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.494 local terms energy: -71.302495 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -12.852 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: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -564.776656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.776656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776656 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.003 local terms energy: -166.615388 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -563.594603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.594603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594603 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.002 local terms energy: -159.284318 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.472 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -547.642187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642187 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.578 local terms energy: -161.986029 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.386 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: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -548.151189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.151189 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -156.673 Base-Backbone interact. energy: 0.772 local terms energy: -154.654889 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.234 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -475.947142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.947142 (E_RNA) where: Base-Base interactions energy: -345.457 where: short stacking energy: -134.725 Base-Backbone interact. energy: 1.150 local terms energy: -132.122587 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -451.857527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.857527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.857527 (E_RNA) where: Base-Base interactions energy: -318.552 where: short stacking energy: -124.667 Base-Backbone interact. energy: -2.104 local terms energy: -131.202215 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -31.422 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -408.160752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.160752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160752 (E_RNA) where: Base-Base interactions energy: -288.029 where: short stacking energy: -109.437 Base-Backbone interact. energy: -1.753 local terms energy: -119.187439 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -345.728461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.728461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.728461 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.773 local terms energy: -110.443894 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -23.521 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -437.411563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.411563 (E_RNA) where: Base-Base interactions energy: -316.519 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.273 local terms energy: -120.619599 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -126.828989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.828989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.828989 (E_RNA) where: Base-Base interactions energy: -38.771 where: short stacking energy: -34.006 Base-Backbone interact. energy: 3.808 local terms energy: -91.866327 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: 1.917 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -570.124155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124155 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -158.931 Base-Backbone interact. energy: 0.675 local terms energy: -167.511732 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -560.276615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276615 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.017 local terms energy: -156.745082 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -561.856665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856665 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.004 local terms energy: -159.211544 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -533.865268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.865268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865268 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.126 local terms energy: -146.224267 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -27.356 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -472.898620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.898620 (E_RNA) where: Base-Base interactions energy: -338.635 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.083 local terms energy: -134.180440 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -441.935678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.935678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.935678 (E_RNA) where: Base-Base interactions energy: -320.266 where: short stacking energy: -124.441 Base-Backbone interact. energy: 0.355 local terms energy: -122.024585 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -414.343483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.343483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.343483 (E_RNA) where: Base-Base interactions energy: -294.176 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.092 local terms energy: -120.075147 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -337.259970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.259970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.259970 (E_RNA) where: Base-Base interactions energy: -231.720 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.965 local terms energy: -107.187120 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -457.353432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.353432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.353432 (E_RNA) where: Base-Base interactions energy: -329.002 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.771 local terms energy: -127.580740 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -125.882971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.882971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.882971 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.056 local terms energy: -79.536192 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: 7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -565.010411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.010411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010411 (E_RNA) where: Base-Base interactions energy: -416.207 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.007 local terms energy: -151.138789 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -561.769850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769850 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.218 local terms energy: -165.709827 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -554.968334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968334 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.002 local terms energy: -163.559655 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -546.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766552 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.080 local terms energy: -154.219937 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -467.990454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.990454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.990454 (E_RNA) where: Base-Base interactions energy: -343.561 where: short stacking energy: -127.309 Base-Backbone interact. energy: 0.086 local terms energy: -124.515755 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -28.005 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -420.745497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.745497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.745497 (E_RNA) where: Base-Base interactions energy: -306.982 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.318 local terms energy: -113.445533 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -438.803051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.803051 (E_RNA) where: Base-Base interactions energy: -315.490 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.076 local terms energy: -123.237435 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -28.280 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: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -488.330721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330721 (E_RNA) where: Base-Base interactions energy: -347.215 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.107 local terms energy: -141.008149 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -42.295 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -243.485866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.485866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.485866 (E_RNA) where: Base-Base interactions energy: -148.520 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.943 local terms energy: -94.023543 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -174.646941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.646941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.646941 (E_RNA) where: Base-Base interactions energy: -101.488 where: short stacking energy: -50.155 Base-Backbone interact. energy: 0.879 local terms energy: -74.037999 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 0.818 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -566.493455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493455 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -155.094109 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -18.573 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -561.274787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274787 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.033 local terms energy: -153.053716 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -554.047808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047808 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.007 local terms energy: -152.093611 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.541 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -548.580723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.580723 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.395 local terms energy: -153.320519 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -454.544143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.544143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.544143 (E_RNA) where: Base-Base interactions energy: -329.366 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.492 local terms energy: -124.847167 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -400.782755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.782755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.782755 (E_RNA) where: Base-Base interactions energy: -283.237 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.126 local terms energy: -117.420350 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -514.196130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.196130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.196130 (E_RNA) where: Base-Base interactions energy: -379.821 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.002 local terms energy: -134.372860 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -440.004171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.004171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004171 (E_RNA) where: Base-Base interactions energy: -312.346 where: short stacking energy: -115.347 Base-Backbone interact. energy: -1.377 local terms energy: -126.281349 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -255.795160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.795160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795160 (E_RNA) where: Base-Base interactions energy: -159.984 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.904 local terms energy: -94.907652 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -12.490 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: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -143.379552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.379552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.379552 (E_RNA) where: Base-Base interactions energy: -61.300 where: short stacking energy: -46.544 Base-Backbone interact. energy: 0.437 local terms energy: -82.516560 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -6.259 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -569.707178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.707178 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.018 local terms energy: -159.951879 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -51.297 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: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -564.967215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967215 (E_RNA) where: Base-Base interactions energy: -398.617 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.043 local terms energy: -166.307380 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -549.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530467 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.292 local terms energy: -162.754342 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -23.971 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: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -529.250581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.250581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.250581 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.004 local terms energy: -149.915941 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.821 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -468.612322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.612322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.612322 (E_RNA) where: Base-Base interactions energy: -331.161 where: short stacking energy: -125.101 Base-Backbone interact. energy: -0.554 local terms energy: -136.897496 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -506.372423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.372423 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.112 local terms energy: -137.600204 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -390.168980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.168980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.168980 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.243 local terms energy: -118.699707 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -26.273 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -427.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.872627 (E_RNA) where: Base-Base interactions energy: -308.658 where: short stacking energy: -118.393 Base-Backbone interact. energy: 0.048 local terms energy: -119.261912 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -247.156352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.156352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.156352 (E_RNA) where: Base-Base interactions energy: -150.849 where: short stacking energy: -66.190 Base-Backbone interact. energy: -0.935 local terms energy: -95.372383 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -5.895 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -172.802476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.802476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.802476 (E_RNA) where: Base-Base interactions energy: -75.511 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.673 local terms energy: -96.618418 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -565.580511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580511 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.017 local terms energy: -155.758326 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -561.567465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.567465 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.001 local terms energy: -160.405101 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -26.697 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -546.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977141 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.172 local terms energy: -161.355207 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.088 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: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -548.806546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806546 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.014 local terms energy: -156.681980 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -515.745537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.745537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.745537 (E_RNA) where: Base-Base interactions energy: -373.343 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.044 local terms energy: -142.359377 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -460.552131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.552131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552131 (E_RNA) where: Base-Base interactions energy: -325.395 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.943 local terms energy: -134.214613 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -414.361491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.361491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.361491 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -120.012 Base-Backbone interact. energy: -1.500 local terms energy: -96.549728 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -404.542234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.542234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542234 (E_RNA) where: Base-Base interactions energy: -285.111 where: short stacking energy: -113.565 Base-Backbone interact. energy: -0.017 local terms energy: -119.413606 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -286.218501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.218501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.218501 (E_RNA) where: Base-Base interactions energy: -181.355 where: short stacking energy: -84.316 Base-Backbone interact. energy: 0.811 local terms energy: -105.674894 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -129.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.970163 (E_RNA) where: Base-Base interactions energy: -42.348 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.883 local terms energy: -86.739368 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: 0.439 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: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -554.418958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.418958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418958 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.001 local terms energy: -151.443021 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -565.809308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809308 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.001 local terms energy: -168.021694 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.534 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: 321 Temperature: 1.000000 Total energy: -551.257877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.257877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257877 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.366 local terms energy: -146.906627 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -539.596906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.596906 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -154.908 Base-Backbone interact. energy: 0.549 local terms energy: -151.754035 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -519.841637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.841637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.841637 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.342 local terms energy: -144.539443 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -455.065610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.065610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.065610 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -124.553 Base-Backbone interact. energy: 0.499 local terms energy: -118.682882 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -406.917097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.917097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.917097 (E_RNA) where: Base-Base interactions energy: -285.110 where: short stacking energy: -96.650 Base-Backbone interact. energy: -0.730 local terms energy: -121.076760 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -398.750207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.750207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.750207 (E_RNA) where: Base-Base interactions energy: -288.054 where: short stacking energy: -103.866 Base-Backbone interact. energy: -0.151 local terms energy: -111.914931 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -25.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -233.187319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.187319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.187319 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.288 local terms energy: -90.929176 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -121.315931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.315931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.315931 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -39.693 Base-Backbone interact. energy: 0.854 local terms energy: -68.555697 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: 0.416 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -570.173440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173440 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.015 local terms energy: -164.098668 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -551.819894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819894 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -152.004 Base-Backbone interact. energy: 0.803 local terms energy: -155.548554 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -554.664978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.664978 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.038 local terms energy: -163.014366 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.383 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -547.365053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.365053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365053 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.001 local terms energy: -157.573746 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -470.118667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.118667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.118667 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -132.410 Base-Backbone interact. energy: -0.564 local terms energy: -135.373720 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -32.547 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: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -506.227298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.227298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.227298 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.020 local terms energy: -139.282668 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -389.265981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.265981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.265981 (E_RNA) where: Base-Base interactions energy: -273.967 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.955 local terms energy: -114.343282 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.885 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -442.598245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.598245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.598245 (E_RNA) where: Base-Base interactions energy: -308.466 where: short stacking energy: -116.354 Base-Backbone interact. energy: -0.891 local terms energy: -133.241391 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -32.831 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: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -254.711698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.711698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.711698 (E_RNA) where: Base-Base interactions energy: -151.624 where: short stacking energy: -78.375 Base-Backbone interact. energy: -0.185 local terms energy: -103.874691 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -152.765600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.765600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.765600 (E_RNA) where: Base-Base interactions energy: -75.084 where: short stacking energy: -49.452 Base-Backbone interact. energy: -1.240 local terms energy: -76.441469 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -569.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371338 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.001 local terms energy: -168.647572 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -557.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964761 (E_RNA) where: Base-Base interactions energy: -394.446 where: short stacking energy: -154.570 Base-Backbone interact. energy: -0.001 local terms energy: -163.517499 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.291 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -542.635664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.635664 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.004 local terms energy: -154.661754 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -546.194154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194154 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.047 local terms energy: -150.815212 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -490.828651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.828651 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -136.635 Base-Backbone interact. energy: -1.761 local terms energy: -141.421873 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -500.609093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.609093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.609093 (E_RNA) where: Base-Base interactions energy: -357.774 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.198 local terms energy: -142.637082 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -19.909 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -393.088286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088286 (E_RNA) where: Base-Base interactions energy: -281.039 where: short stacking energy: -111.108 Base-Backbone interact. energy: 1.388 local terms energy: -113.437360 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -31.022 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: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -458.063836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.063836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063836 (E_RNA) where: Base-Base interactions energy: -334.500 where: short stacking energy: -125.829 Base-Backbone interact. energy: -1.747 local terms energy: -121.816863 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -222.824832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.824832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.824832 (E_RNA) where: Base-Base interactions energy: -112.440 where: short stacking energy: -61.544 Base-Backbone interact. energy: 0.521 local terms energy: -112.875574 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -121.326432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.326432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.326432 (E_RNA) where: Base-Base interactions energy: -29.409 where: short stacking energy: -24.729 Base-Backbone interact. energy: -1.031 local terms energy: -90.885847 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -575.367331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367331 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.240 local terms energy: -160.140312 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.286 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -558.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.232090 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.486 local terms energy: -162.567464 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.595 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: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -555.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696681 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.002 local terms energy: -155.494841 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -541.450890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.450890 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.045 local terms energy: -159.188957 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -47.162 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: 5, replica: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -520.680160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680160 (E_RNA) where: Base-Base interactions energy: -373.917 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.001 local terms energy: -147.058288 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -472.654992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.654992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.654992 (E_RNA) where: Base-Base interactions energy: -342.419 where: short stacking energy: -126.333 Base-Backbone interact. energy: -0.810 local terms energy: -129.425924 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -29.961 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -453.655870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.655870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.655870 (E_RNA) where: Base-Base interactions energy: -315.521 where: short stacking energy: -123.309 Base-Backbone interact. energy: -1.184 local terms energy: -136.951246 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -374.300263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300263 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.158 local terms energy: -113.581289 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -142.684285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.684285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.684285 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -37.618 Base-Backbone interact. energy: -0.562 local terms energy: -105.008881 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -7.866 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -237.598173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.598173 (E_RNA) where: Base-Base interactions energy: -138.530 where: short stacking energy: -67.894 Base-Backbone interact. energy: -0.459 local terms energy: -100.712632 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.223 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: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -576.630933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630933 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.010 local terms energy: -163.068464 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -553.118837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.118837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.118837 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.005 local terms energy: -159.719883 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -48.189 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -552.126311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126311 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.024 local terms energy: -152.371917 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -47.162 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: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -543.274504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.274504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274504 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -143.349 Base-Backbone interact. energy: -0.001 local terms energy: -152.172854 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -538.727257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727257 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.015 local terms energy: -141.537361 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -483.008686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.008686 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -131.872 Base-Backbone interact. energy: -1.048 local terms energy: -131.380884 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.715 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -457.446339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.446339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.446339 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -117.470 Base-Backbone interact. energy: -1.261 local terms energy: -130.752771 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -34.604 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: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -361.549979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.549979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.549979 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.418 local terms energy: -114.926733 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -134.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.653032 (E_RNA) where: Base-Base interactions energy: -46.250 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.538 local terms energy: -87.865991 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -17.776 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -241.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.494085 (E_RNA) where: Base-Base interactions energy: -151.429 where: short stacking energy: -61.014 Base-Backbone interact. energy: -0.784 local terms energy: -89.927374 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -570.057100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057100 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.000 local terms energy: -163.742107 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -558.180850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.180850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180850 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.123 local terms energy: -158.818540 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.562 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -550.707722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.707722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707722 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.982403 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -517.107785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.107785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107785 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.050 local terms energy: -139.989902 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -520.582718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582718 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.041 local terms energy: -149.674049 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -482.069788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.069788 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -134.952 Base-Backbone interact. energy: 2.079 local terms energy: -132.482550 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -36.929 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -402.578964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.578964 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.059 local terms energy: -112.855310 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -448.280917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.280917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.280917 (E_RNA) where: Base-Base interactions energy: -319.478 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.556 local terms energy: -128.247142 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -223.024071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.024071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.024071 (E_RNA) where: Base-Base interactions energy: -123.664 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.485 local terms energy: -102.047699 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -124.566397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.566397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.566397 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -37.787 Base-Backbone interact. energy: -0.237 local terms energy: -75.110836 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: 3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -569.063155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063155 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.042 local terms energy: -160.205760 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -572.393732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.393732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393732 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.213 local terms energy: -162.478767 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -49.927 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: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -543.071272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.071272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071272 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.002 local terms energy: -152.769773 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -23.120 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: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -533.601835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.601835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601835 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.011 local terms energy: -149.879800 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -23.798 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: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -507.163646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.163646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.163646 (E_RNA) where: Base-Base interactions energy: -376.033 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.172 local terms energy: -130.959148 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -482.402545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.402545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.402545 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -138.462 Base-Backbone interact. energy: 5.375 local terms energy: -132.698865 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.460 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -447.463785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.463785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.463785 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -126.017 Base-Backbone interact. energy: 1.492 local terms energy: -127.226811 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -424.898960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.898960 (E_RNA) where: Base-Base interactions energy: -304.385 where: short stacking energy: -117.533 Base-Backbone interact. energy: 1.304 local terms energy: -121.817963 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -228.398024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.398024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.398024 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.199 local terms energy: -96.582833 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -124.141772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.141772 (E_RNA) where: Base-Base interactions energy: -34.743 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.016 local terms energy: -90.325885 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -581.671111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671111 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.001 local terms energy: -162.713902 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -560.031681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031681 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.058 local terms energy: -165.722222 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -19.610 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -545.983232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.983232 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.002 local terms energy: -153.199034 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.619 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -530.337606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337606 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.112 local terms energy: -146.488995 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -44.324 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -489.178841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.178841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.178841 (E_RNA) where: Base-Base interactions energy: -342.717 where: short stacking energy: -123.362 Base-Backbone interact. energy: -4.225 local terms energy: -142.235968 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -500.129885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.129885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129885 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -143.859 Base-Backbone interact. energy: 0.003 local terms energy: -138.312551 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -447.567425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.567425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.567425 (E_RNA) where: Base-Base interactions energy: -321.101 where: short stacking energy: -118.764 Base-Backbone interact. energy: -0.289 local terms energy: -127.519796 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -437.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.590439 (E_RNA) where: Base-Base interactions energy: -307.530 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.702 local terms energy: -129.358184 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -239.942458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.942458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.942458 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -57.186 Base-Backbone interact. energy: 0.863 local terms energy: -84.094657 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -149.541012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.541012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.541012 (E_RNA) where: Base-Base interactions energy: -67.911 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.152 local terms energy: -81.478585 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: 4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -569.090079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.090079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.090079 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.001 local terms energy: -167.736842 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -50.827 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -570.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275528 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.004 local terms energy: -156.065643 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.426 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -525.414686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.414686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.414686 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.005 local terms energy: -148.968679 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -23.624 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -536.948693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.948693 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.457 local terms energy: -144.076304 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -22.143 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -470.882761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.882761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.882761 (E_RNA) where: Base-Base interactions energy: -336.229 where: short stacking energy: -123.773 Base-Backbone interact. energy: -2.139 local terms energy: -132.514586 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -458.675544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.675544 (E_RNA) where: Base-Base interactions energy: -331.140 where: short stacking energy: -129.590 Base-Backbone interact. energy: -0.350 local terms energy: -127.186154 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -467.587946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.587946 (E_RNA) where: Base-Base interactions energy: -338.336 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.225 local terms energy: -129.027119 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -442.115148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.115148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.115148 (E_RNA) where: Base-Base interactions energy: -325.620 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.787 local terms energy: -115.707527 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -238.879186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.879186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.879186 (E_RNA) where: Base-Base interactions energy: -143.959 where: short stacking energy: -61.262 Base-Backbone interact. energy: -1.066 local terms energy: -93.853974 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -7.112 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -127.820397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.820397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.820397 (E_RNA) where: Base-Base interactions energy: -29.776 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.653 local terms energy: -98.515341 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -564.254774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254774 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.044 local terms energy: -165.229418 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.006 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -561.670520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.670520 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.001 local terms energy: -159.880921 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -548.907763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.907763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907763 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.244 local terms energy: -160.294312 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -527.135737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.135737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.135737 (E_RNA) where: Base-Base interactions energy: -377.576 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.001 local terms energy: -149.558832 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -471.719989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.719989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.719989 (E_RNA) where: Base-Base interactions energy: -342.866 where: short stacking energy: -135.845 Base-Backbone interact. energy: 0.493 local terms energy: -129.346387 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -434.027665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.027665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.027665 (E_RNA) where: Base-Base interactions energy: -308.207 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.927 local terms energy: -124.893690 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -32.256 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -447.836420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.836420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.836420 (E_RNA) where: Base-Base interactions energy: -324.487 where: short stacking energy: -126.816 Base-Backbone interact. energy: -0.987 local terms energy: -122.362333 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -454.608313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.608313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.608313 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -124.012 Base-Backbone interact. energy: 0.461 local terms energy: -131.760150 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -255.658304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.658304 (E_RNA) where: Base-Base interactions energy: -154.812 where: short stacking energy: -71.513 Base-Backbone interact. energy: -2.005 local terms energy: -98.840955 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -131.417492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.417492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.417492 (E_RNA) where: Base-Base interactions energy: -51.727 where: short stacking energy: -41.350 Base-Backbone interact. energy: -1.069 local terms energy: -79.709336 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -565.780715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780715 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -163.240 Base-Backbone interact. energy: 0.171 local terms energy: -157.571011 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -561.268226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.268226 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.163 local terms energy: -159.252518 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -552.083496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083496 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.002 local terms energy: -154.738769 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -526.622253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.622253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.622253 (E_RNA) where: Base-Base interactions energy: -385.612 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.001 local terms energy: -141.009606 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.724 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -469.135641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.135641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.135641 (E_RNA) where: Base-Base interactions energy: -329.745 where: short stacking energy: -125.638 Base-Backbone interact. energy: -0.325 local terms energy: -139.640614 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -463.897796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.897796 (E_RNA) where: Base-Base interactions energy: -330.875 where: short stacking energy: -116.367 Base-Backbone interact. energy: 1.489 local terms energy: -134.511874 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -30.711 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -468.877291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.877291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.877291 (E_RNA) where: Base-Base interactions energy: -331.422 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.718 local terms energy: -136.736586 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -475.225116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.225116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.225116 (E_RNA) where: Base-Base interactions energy: -343.015 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.058 local terms energy: -132.151181 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -241.921910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.921910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.921910 (E_RNA) where: Base-Base interactions energy: -151.823 where: short stacking energy: -67.540 Base-Backbone interact. energy: -1.220 local terms energy: -88.878279 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -9.677 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -129.268501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.268501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.268501 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -41.013 Base-Backbone interact. energy: -0.660 local terms energy: -79.055624 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -574.048204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.048204 (E_RNA) where: Base-Base interactions energy: -407.314 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.327 local terms energy: -166.650302 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.751 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: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -554.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943881 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.746848 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -554.877271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877271 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.002 local terms energy: -156.872011 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -544.310353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310353 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -151.663 Base-Backbone interact. energy: 0.696 local terms energy: -148.153875 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.329 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: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -464.022861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.022861 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.009 local terms energy: -138.657525 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -452.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.478108 (E_RNA) where: Base-Base interactions energy: -326.824 where: short stacking energy: -132.053 Base-Backbone interact. energy: 1.565 local terms energy: -127.650039 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -475.321988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.321988 (E_RNA) where: Base-Base interactions energy: -345.476 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.228 local terms energy: -129.617944 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -464.668754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.668754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.668754 (E_RNA) where: Base-Base interactions energy: -331.206 where: short stacking energy: -131.225 Base-Backbone interact. energy: -1.341 local terms energy: -132.122044 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -229.656798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.656798 (E_RNA) where: Base-Base interactions energy: -142.783 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.016 local terms energy: -86.857961 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -142.149990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.149990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.149990 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.584 local terms energy: -87.530483 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -561.602196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.602196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602196 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.124 local terms energy: -157.328360 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -562.984212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984212 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.244 local terms energy: -159.208152 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.649 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: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -548.293182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.293182 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.004 local terms energy: -160.365473 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -51.052 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: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -540.244549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.244549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.244549 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.014 local terms energy: -146.281735 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.120 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -487.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.810604 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.812 local terms energy: -130.008436 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -488.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.798054 (E_RNA) where: Base-Base interactions energy: -354.520 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.797 local terms energy: -133.481284 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -471.252201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.252201 (E_RNA) where: Base-Base interactions energy: -342.563 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.154 local terms energy: -130.697882 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -447.978645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.978645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.978645 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -113.635 Base-Backbone interact. energy: 0.669 local terms energy: -126.919065 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -240.573202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.573202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.573202 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.915 local terms energy: -95.527511 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -132.280030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.280030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.280030 (E_RNA) where: Base-Base interactions energy: -72.684 where: short stacking energy: -40.499 Base-Backbone interact. energy: 1.480 local terms energy: -61.075534 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -3.160 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -573.925199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925199 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.046 local terms energy: -161.431864 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -554.769794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.769794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769794 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.248 local terms energy: -164.130927 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.980 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -547.282987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282987 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.008 local terms energy: -141.612896 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -542.449133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.449133 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.076 local terms energy: -154.264357 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -19.813 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: 334 Temperature: 1.100000 Total energy: -512.492240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.492240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.492240 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -133.368 Base-Backbone interact. energy: 2.088 local terms energy: -142.323571 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -479.745808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.745808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.745808 (E_RNA) where: Base-Base interactions energy: -354.436 where: short stacking energy: -129.342 Base-Backbone interact. energy: 2.035 local terms energy: -127.344041 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -35.724 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: 334 Temperature: 1.200000 Total energy: -450.714296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.714296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.714296 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.410 local terms energy: -119.180500 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -436.600407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.600407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.600407 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -118.001 Base-Backbone interact. energy: -1.107 local terms energy: -125.119962 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -246.827478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.827478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.827478 (E_RNA) where: Base-Base interactions energy: -156.114 where: short stacking energy: -66.377 Base-Backbone interact. energy: 2.417 local terms energy: -93.130417 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -121.340053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.340053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.340053 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -36.352 Base-Backbone interact. energy: -1.009 local terms energy: -78.998761 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -573.694903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.694903 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.044 local terms energy: -172.289899 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.705 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -556.940781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.940781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940781 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.465 local terms energy: -165.442497 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -549.436978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.436978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.436978 (E_RNA) where: Base-Base interactions energy: -388.453 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.044 local terms energy: -160.939368 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -541.655922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.655922 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.008 local terms energy: -145.381523 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -516.192979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.192979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.192979 (E_RNA) where: Base-Base interactions energy: -380.656 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.003 local terms energy: -135.533964 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -44.078 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: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -458.563257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.563257 (E_RNA) where: Base-Base interactions energy: -334.940 where: short stacking energy: -122.620 Base-Backbone interact. energy: 0.909 local terms energy: -124.531342 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -450.692667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.692667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.692667 (E_RNA) where: Base-Base interactions energy: -321.245 where: short stacking energy: -121.552 Base-Backbone interact. energy: 0.172 local terms energy: -129.620087 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -447.423097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.423097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.423097 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -124.625 Base-Backbone interact. energy: 0.063 local terms energy: -112.872671 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -268.521681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.521681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521681 (E_RNA) where: Base-Base interactions energy: -159.608 where: short stacking energy: -71.635 Base-Backbone interact. energy: 1.271 local terms energy: -110.185349 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -123.563230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.563230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.563230 (E_RNA) where: Base-Base interactions energy: -42.277 where: short stacking energy: -29.178 Base-Backbone interact. energy: 0.449 local terms energy: -81.734359 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -15.498 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: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -554.775614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775614 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.061 local terms energy: -154.363579 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -561.814255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814255 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -163.296 Base-Backbone interact. energy: 0.433 local terms energy: -163.252985 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -550.196970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196970 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.044 local terms energy: -154.416984 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -50.420 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -547.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.487853 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.002 local terms energy: -154.061703 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -520.976963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.976963 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.001 local terms energy: -153.635670 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -501.564747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.564747 (E_RNA) where: Base-Base interactions energy: -366.896 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.800 local terms energy: -135.469152 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -39.099 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -454.191826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.191826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.191826 (E_RNA) where: Base-Base interactions energy: -332.017 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.727 local terms energy: -121.448266 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -19.748 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: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -425.310803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.310803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.310803 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.267 local terms energy: -121.248334 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -151.312719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.312719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.312719 (E_RNA) where: Base-Base interactions energy: -57.819 where: short stacking energy: -43.719 Base-Backbone interact. energy: -0.021 local terms energy: -93.472685 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -15.377 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -239.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.186267 (E_RNA) where: Base-Base interactions energy: -149.881 where: short stacking energy: -61.129 Base-Backbone interact. energy: -2.258 local terms energy: -87.046937 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 0.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -559.714184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714184 (E_RNA) where: Base-Base interactions energy: -400.216 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.002 local terms energy: -159.496755 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.350 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: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -564.856115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856115 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -165.269 Base-Backbone interact. energy: -1.267 local terms energy: -161.398299 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -52.196 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: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -557.066398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.066398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.066398 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.448492 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -549.148867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148867 (E_RNA) where: Base-Base interactions energy: -396.577 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.001 local terms energy: -152.571833 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -528.648567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648567 (E_RNA) where: Base-Base interactions energy: -375.831 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.009 local terms energy: -153.320125 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -482.962202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.962202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962202 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -139.070 Base-Backbone interact. energy: 4.126 local terms energy: -130.818895 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -38.112 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: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -453.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.584684 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -120.388 Base-Backbone interact. energy: -1.429 local terms energy: -143.094465 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -35.301 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: 337 Temperature: 1.250000 Total energy: -411.005625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.005625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.005625 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.023 local terms energy: -124.081757 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -141.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.097022 (E_RNA) where: Base-Base interactions energy: -54.698 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.416 local terms energy: -85.983299 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -245.624056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.624056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.624056 (E_RNA) where: Base-Base interactions energy: -155.749 where: short stacking energy: -78.900 Base-Backbone interact. energy: -0.703 local terms energy: -89.171092 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -560.275013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.275013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275013 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.002 local terms energy: -159.544301 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -560.313328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313328 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.005 local terms energy: -152.895296 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.740 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: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -554.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.481404 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.167 local terms energy: -160.252218 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -543.455486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.455486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455486 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.164 local terms energy: -154.347834 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.471 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: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -493.455244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.455244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.455244 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -135.856 Base-Backbone interact. energy: -2.708 local terms energy: -134.375041 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -528.550984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550984 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.002 local terms energy: -142.518467 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -17.192 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: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -438.155379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.155379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.155379 (E_RNA) where: Base-Base interactions energy: -299.835 where: short stacking energy: -104.019 Base-Backbone interact. energy: -1.258 local terms energy: -137.062924 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.933 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -404.034037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.034037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.034037 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.103 local terms energy: -121.268841 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -31.536 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -242.108009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.108009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.108009 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -68.947 Base-Backbone interact. energy: 1.384 local terms energy: -102.349617 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -14.611 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -131.501686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.501686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.501686 (E_RNA) where: Base-Base interactions energy: -52.384 where: short stacking energy: -43.434 Base-Backbone interact. energy: -1.786 local terms energy: -77.331965 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -570.741739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.741739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741739 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.415 local terms energy: -158.615634 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -561.138939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138939 (E_RNA) where: Base-Base interactions energy: -396.559 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.703 local terms energy: -163.876326 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.927 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -554.794449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794449 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.002 local terms energy: -153.168209 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -547.301925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.301925 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.033 local terms energy: -149.905515 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -500.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.943096 (E_RNA) where: Base-Base interactions energy: -357.551 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.290 local terms energy: -143.101745 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -518.771937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.771937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.771937 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.456 local terms energy: -145.959515 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -457.345377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.345377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.345377 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -116.520 Base-Backbone interact. energy: -1.181 local terms energy: -121.273151 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -428.343501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.343501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.343501 (E_RNA) where: Base-Base interactions energy: -308.811 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.107 local terms energy: -119.693998 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -232.062010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.062010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.062010 (E_RNA) where: Base-Base interactions energy: -139.780 where: short stacking energy: -60.301 Base-Backbone interact. energy: 0.135 local terms energy: -92.416312 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -128.792313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.792313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.792313 (E_RNA) where: Base-Base interactions energy: -51.497 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.429 local terms energy: -76.866510 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -572.592598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.592598 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.007 local terms energy: -160.397587 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -558.327030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327030 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.158 local terms energy: -161.266258 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -558.178116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.178116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178116 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.002 local terms energy: -151.863843 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -552.340214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.340214 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.005 local terms energy: -157.986761 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -538.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371485 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.008 local terms energy: -146.737963 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -457.339390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.339390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.339390 (E_RNA) where: Base-Base interactions energy: -338.094 where: short stacking energy: -128.623 Base-Backbone interact. energy: -2.413 local terms energy: -116.831907 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.327 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -436.905989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.905989 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.438 local terms energy: -127.045426 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -453.149468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.149468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.149468 (E_RNA) where: Base-Base interactions energy: -325.103 where: short stacking energy: -128.198 Base-Backbone interact. energy: -1.345 local terms energy: -126.702062 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -266.520981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.520981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.520981 (E_RNA) where: Base-Base interactions energy: -184.781 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.637 local terms energy: -81.103593 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -131.915470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.915470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.915470 (E_RNA) where: Base-Base interactions energy: -45.840 where: short stacking energy: -34.406 Base-Backbone interact. energy: 0.551 local terms energy: -86.626548 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: 3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -563.420885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420885 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.084 local terms energy: -160.042107 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -551.561475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561475 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -152.214 Base-Backbone interact. energy: -0.414 local terms energy: -155.687599 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -549.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815972 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -162.326 Base-Backbone interact. energy: 0.079 local terms energy: -152.479309 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.460 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -536.544921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.544921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544921 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.007 local terms energy: -145.184302 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -545.225365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225365 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.001 local terms energy: -156.627570 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -450.965812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.965812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.965812 (E_RNA) where: Base-Base interactions energy: -335.482 where: short stacking energy: -123.791 Base-Backbone interact. energy: 0.687 local terms energy: -116.170149 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -29.579 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -447.917091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.917091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.917091 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -124.421 Base-Backbone interact. energy: 0.427 local terms energy: -130.220309 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -422.029073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.029073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.029073 (E_RNA) where: Base-Base interactions energy: -300.359 where: short stacking energy: -120.319 Base-Backbone interact. energy: -1.394 local terms energy: -120.275376 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -31.585 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -240.667738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.667738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.667738 (E_RNA) where: Base-Base interactions energy: -149.414 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.467 local terms energy: -90.786734 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -141.547759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.547759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.547759 (E_RNA) where: Base-Base interactions energy: -48.153 where: short stacking energy: -47.003 Base-Backbone interact. energy: -1.205 local terms energy: -92.189476 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -570.592506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.592506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.592506 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -163.360 Base-Backbone interact. energy: 0.492 local terms energy: -157.333865 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -549.372520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.372520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372520 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.009 local terms energy: -152.153453 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.015 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: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -539.738019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738019 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.001 local terms energy: -148.520780 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.013 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -543.499551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.499551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499551 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.637 local terms energy: -157.205539 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -523.950924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.950924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.950924 (E_RNA) where: Base-Base interactions energy: -375.573 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.008 local terms energy: -148.369299 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -472.555501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.555501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.555501 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.714 local terms energy: -129.151509 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -462.773635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.773635 (E_RNA) where: Base-Base interactions energy: -334.709 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.308 local terms energy: -128.180357 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -432.504185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.504185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.504185 (E_RNA) where: Base-Base interactions energy: -300.648 where: short stacking energy: -113.002 Base-Backbone interact. energy: -1.074 local terms energy: -130.782997 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -25.923 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: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -233.883074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.883074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.883074 (E_RNA) where: Base-Base interactions energy: -145.526 where: short stacking energy: -61.388 Base-Backbone interact. energy: -0.415 local terms energy: -87.941879 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -130.495197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.495197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.495197 (E_RNA) where: Base-Base interactions energy: -37.778 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.548 local terms energy: -92.169270 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -5.060 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -571.575265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575265 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.413 local terms energy: -171.703389 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -553.721087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721087 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.004 local terms energy: -149.253099 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -538.205174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.205174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.205174 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.157 local terms energy: -152.409554 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -536.604963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604963 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.005 local terms energy: -149.672675 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -541.122628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.122628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.122628 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.012 local terms energy: -145.256823 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -18.395 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -466.663799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.663799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663799 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -144.312 Base-Backbone interact. energy: 1.862 local terms energy: -137.939477 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -458.999687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.999687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.999687 (E_RNA) where: Base-Base interactions energy: -334.470 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.422 local terms energy: -124.106900 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -438.567763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.567763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.567763 (E_RNA) where: Base-Base interactions energy: -312.475 where: short stacking energy: -119.144 Base-Backbone interact. energy: -0.504 local terms energy: -125.589441 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.856 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -229.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927937 (E_RNA) where: Base-Base interactions energy: -130.413 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.225 local terms energy: -99.290534 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -10.209 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -118.535379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.535379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.535379 (E_RNA) where: Base-Base interactions energy: -36.085 where: short stacking energy: -34.901 Base-Backbone interact. energy: 0.157 local terms energy: -82.606928 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -1.103 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -575.988812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988812 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.003 local terms energy: -171.501493 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -549.843544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843544 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.116 local terms energy: -154.623583 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.850 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: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -544.718262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.718262 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.004 local terms energy: -152.443284 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -531.557063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.557063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.557063 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.030 local terms energy: -150.196632 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -538.486346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486346 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.023 local terms energy: -146.818603 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -447.639858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.639858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639858 (E_RNA) where: Base-Base interactions energy: -305.333 where: short stacking energy: -114.924 Base-Backbone interact. energy: -0.682 local terms energy: -142.103956 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -444.726325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.726325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.726325 (E_RNA) where: Base-Base interactions energy: -332.411 where: short stacking energy: -125.983 Base-Backbone interact. energy: -0.508 local terms energy: -111.807650 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -465.892955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.892955 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -138.342 Base-Backbone interact. energy: -0.704 local terms energy: -114.431144 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -251.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.439327 (E_RNA) where: Base-Base interactions energy: -160.526 where: short stacking energy: -69.115 Base-Backbone interact. energy: -0.270 local terms energy: -90.643524 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -127.103675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.103675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.103675 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.092 local terms energy: -87.098298 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -3.694 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -573.540007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.540007 (E_RNA) where: Base-Base interactions energy: -406.084 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.018 local terms energy: -167.806844 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.685 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: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -548.770237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.770237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770237 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.034 local terms energy: -152.425537 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -542.185944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.185944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185944 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.040 local terms energy: -147.772811 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.946 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -551.849237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849237 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.001 local terms energy: -155.003958 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -26.361 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -520.666975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.666975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666975 (E_RNA) where: Base-Base interactions energy: -371.004 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.012 local terms energy: -149.651535 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -444.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.053113 (E_RNA) where: Base-Base interactions energy: -321.911 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.565 local terms energy: -121.577763 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -453.550742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.550742 (E_RNA) where: Base-Base interactions energy: -335.418 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.157 local terms energy: -117.975860 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -447.286022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.286022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.286022 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -125.157 Base-Backbone interact. energy: 2.824 local terms energy: -118.530508 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -273.956964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.956964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.956964 (E_RNA) where: Base-Base interactions energy: -163.451 where: short stacking energy: -76.308 Base-Backbone interact. energy: -0.537 local terms energy: -109.968950 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -19.260 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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -120.612875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.612875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.612875 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.155 local terms energy: -78.038284 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: 2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -574.771695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771695 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.001 local terms energy: -167.686462 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -553.837350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.837350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837350 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.021 local terms energy: -147.515302 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -546.992369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.992369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.992369 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.304 local terms energy: -152.558809 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -547.979748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.979748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.979748 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -155.530 Base-Backbone interact. energy: 0.466 local terms energy: -153.857627 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.029 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -529.150844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.150844 (E_RNA) where: Base-Base interactions energy: -378.331 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.002 local terms energy: -151.924524 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -463.518754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.518754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.518754 (E_RNA) where: Base-Base interactions energy: -341.228 where: short stacking energy: -142.786 Base-Backbone interact. energy: 0.491 local terms energy: -122.807474 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -456.988996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.988996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.988996 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -124.993 Base-Backbone interact. energy: -1.707 local terms energy: -126.779532 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -29.563 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: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -453.882432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.882432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.882432 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -123.944 Base-Backbone interact. energy: -0.630 local terms energy: -119.870336 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -33.818 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -268.126441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.126441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.126441 (E_RNA) where: Base-Base interactions energy: -161.204 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.500 local terms energy: -106.422709 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -15.051 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -122.266920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.266920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.266920 (E_RNA) where: Base-Base interactions energy: -32.245 where: short stacking energy: -32.245 Base-Backbone interact. energy: 0.629 local terms energy: -90.651332 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -2.644 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: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -570.826195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826195 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.013 local terms energy: -165.316218 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.500 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -553.361631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.361631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361631 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -161.058 Base-Backbone interact. energy: 0.313 local terms energy: -153.878495 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -543.250983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.250983 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.042 local terms energy: -155.151346 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -25.812 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -545.918653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918653 (E_RNA) where: Base-Base interactions energy: -382.985 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.048 local terms energy: -162.885554 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.050 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -516.218054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218054 (E_RNA) where: Base-Base interactions energy: -372.559 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.004 local terms energy: -144.361861 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -444.144049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.144049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.144049 (E_RNA) where: Base-Base interactions energy: -311.507 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.713 local terms energy: -132.292781 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -467.644379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.644379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.644379 (E_RNA) where: Base-Base interactions energy: -345.055 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.907 local terms energy: -121.682692 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -462.020737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.020737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.020737 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -129.600 Base-Backbone interact. energy: -1.764 local terms energy: -124.829829 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -248.895475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.895475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.895475 (E_RNA) where: Base-Base interactions energy: -157.575 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.947 local terms energy: -90.373678 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -132.135645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.135645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.135645 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -43.395 Base-Backbone interact. energy: 1.412 local terms energy: -88.370855 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -574.998098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998098 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.576 local terms energy: -160.898543 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -553.013362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.013362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013362 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.009 local terms energy: -149.499942 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -539.801042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.801042 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.001 local terms energy: -150.710914 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -544.016382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016382 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -157.768 Base-Backbone interact. energy: 0.274 local terms energy: -149.170248 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.201 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -519.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830611 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.001 local terms energy: -137.380263 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -450.272477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.272477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.272477 (E_RNA) where: Base-Base interactions energy: -325.922 where: short stacking energy: -127.183 Base-Backbone interact. energy: 0.612 local terms energy: -124.962640 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -35.246 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -461.097116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.097116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.097116 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -119.440 Base-Backbone interact. energy: -1.148 local terms energy: -127.812236 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -430.176000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.176000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.176000 (E_RNA) where: Base-Base interactions energy: -310.530 where: short stacking energy: -115.343 Base-Backbone interact. energy: 0.851 local terms energy: -120.497622 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.269 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -244.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.482996 (E_RNA) where: Base-Base interactions energy: -152.933 where: short stacking energy: -83.538 Base-Backbone interact. energy: -1.244 local terms energy: -90.306774 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -127.317042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.317042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.317042 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -30.264 Base-Backbone interact. energy: -0.896 local terms energy: -77.263752 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: 3.427 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -561.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.166722 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.002 local terms energy: -157.677116 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.155 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: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -554.602922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602922 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.081 local terms energy: -156.173232 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.101 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: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -554.001849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.001849 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.021 local terms energy: -157.209847 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -547.161574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.161574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161574 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.001 local terms energy: -153.861817 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -517.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.696766 (E_RNA) where: Base-Base interactions energy: -378.229 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.675 local terms energy: -138.792777 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -487.860582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.860582 (E_RNA) where: Base-Base interactions energy: -356.660 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.542 local terms energy: -130.658296 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.714 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: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -451.271450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.271450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.271450 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -129.700 Base-Backbone interact. energy: -0.861 local terms energy: -131.266017 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -441.762939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.762939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.762939 (E_RNA) where: Base-Base interactions energy: -306.777 where: short stacking energy: -118.697 Base-Backbone interact. energy: 0.684 local terms energy: -135.669899 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -35.578 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: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -247.953092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.953092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.953092 (E_RNA) where: Base-Base interactions energy: -147.784 where: short stacking energy: -64.301 Base-Backbone interact. energy: 0.665 local terms energy: -103.685927 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -135.153527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.153527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.153527 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -41.173 Base-Backbone interact. energy: 0.666 local terms energy: -80.406560 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -567.971059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.971059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971059 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.203585 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -552.813921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.813921 (E_RNA) where: Base-Base interactions energy: -400.352 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.018 local terms energy: -152.443473 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.466 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -552.142170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142170 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.123 local terms energy: -156.230763 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -542.692758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692758 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.002 local terms energy: -153.270817 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.446 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: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -502.195746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.195746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195746 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -139.719 Base-Backbone interact. energy: 3.165 local terms energy: -134.772008 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -516.006919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.006919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006919 (E_RNA) where: Base-Base interactions energy: -375.358 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.017 local terms energy: -140.810996 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -443.745170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.745170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.745170 (E_RNA) where: Base-Base interactions energy: -313.038 where: short stacking energy: -118.204 Base-Backbone interact. energy: -1.432 local terms energy: -129.275126 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -412.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.472060 (E_RNA) where: Base-Base interactions energy: -283.975 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.953 local terms energy: -127.854071 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -237.149971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.149971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.149971 (E_RNA) where: Base-Base interactions energy: -156.371 where: short stacking energy: -67.040 Base-Backbone interact. energy: 0.757 local terms energy: -83.309944 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -127.535802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.535802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.535802 (E_RNA) where: Base-Base interactions energy: -56.275 where: short stacking energy: -46.602 Base-Backbone interact. energy: 2.686 local terms energy: -73.947329 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -567.884118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884118 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.038 local terms energy: -165.293608 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.380 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -568.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054797 (E_RNA) where: Base-Base interactions energy: -401.770 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.156 local terms energy: -166.128920 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -546.343203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.343203 (E_RNA) where: Base-Base interactions energy: -381.821 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.001 local terms energy: -164.522060 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.305 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: 351 Temperature: 1.050000 Total energy: -543.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.850736 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.034 local terms energy: -154.960920 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -481.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894959 (E_RNA) where: Base-Base interactions energy: -352.743 where: short stacking energy: -125.430 Base-Backbone interact. energy: -1.330 local terms energy: -129.078585 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -511.960136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.960136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.960136 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -136.921 Base-Backbone interact. energy: -0.032 local terms energy: -137.249455 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -419.011079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.011079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.011079 (E_RNA) where: Base-Base interactions energy: -315.715 where: short stacking energy: -120.210 Base-Backbone interact. energy: 7.074 local terms energy: -110.370453 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -407.598759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.598759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.598759 (E_RNA) where: Base-Base interactions energy: -288.016 where: short stacking energy: -111.154 Base-Backbone interact. energy: 2.320 local terms energy: -121.903274 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -225.703392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.703392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.703392 (E_RNA) where: Base-Base interactions energy: -137.460 where: short stacking energy: -59.716 Base-Backbone interact. energy: -1.087 local terms energy: -87.156491 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -129.474628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.474628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.474628 (E_RNA) where: Base-Base interactions energy: -45.392 where: short stacking energy: -33.833 Base-Backbone interact. energy: -0.145 local terms energy: -83.937975 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -566.667805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.667805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667805 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.011 local terms energy: -161.030940 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -27.678 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -554.820737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.820737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820737 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.007 local terms energy: -153.783479 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -556.309024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.309024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309024 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.000 local terms energy: -148.986828 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -540.221134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221134 (E_RNA) where: Base-Base interactions energy: -388.590 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.001 local terms energy: -151.629974 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -518.418312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418312 (E_RNA) where: Base-Base interactions energy: -375.586 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.390 local terms energy: -142.843052 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -480.970294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.970294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.970294 (E_RNA) where: Base-Base interactions energy: -341.532 where: short stacking energy: -131.783 Base-Backbone interact. energy: -1.281 local terms energy: -138.157668 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -433.431373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.431373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.431373 (E_RNA) where: Base-Base interactions energy: -299.617 where: short stacking energy: -113.465 Base-Backbone interact. energy: 0.006 local terms energy: -133.820536 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -404.864795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.864795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.864795 (E_RNA) where: Base-Base interactions energy: -284.361 where: short stacking energy: -110.678 Base-Backbone interact. energy: 3.090 local terms energy: -123.622343 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -242.428112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.428112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.428112 (E_RNA) where: Base-Base interactions energy: -149.015 where: short stacking energy: -63.290 Base-Backbone interact. energy: -1.642 local terms energy: -91.771615 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -116.996126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.996126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.996126 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -36.928 Base-Backbone interact. energy: 0.251 local terms energy: -78.884846 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -2.203 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -561.080527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.080527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080527 (E_RNA) where: Base-Base interactions energy: -406.692 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.005 local terms energy: -154.383303 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -571.032554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032554 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.003 local terms energy: -171.034663 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.462 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -545.203462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.203462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.203462 (E_RNA) where: Base-Base interactions energy: -387.478 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.001 local terms energy: -157.852013 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -538.398486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.398486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.398486 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.210 local terms energy: -143.012337 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -535.992293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.992293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.992293 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.046 local terms energy: -151.383773 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -473.140764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.140764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.140764 (E_RNA) where: Base-Base interactions energy: -348.043 where: short stacking energy: -132.896 Base-Backbone interact. energy: 1.497 local terms energy: -126.594905 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -34.052 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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -439.058024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.058024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058024 (E_RNA) where: Base-Base interactions energy: -317.012 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.151 local terms energy: -121.895304 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -29.916 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -418.638762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.638762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.638762 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.727 local terms energy: -126.085998 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -30.155 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: 353 Temperature: 1.300000 Total energy: -230.001477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.001477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.001477 (E_RNA) where: Base-Base interactions energy: -133.929 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.589 local terms energy: -96.047146 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -125.909843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.909843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.909843 (E_RNA) where: Base-Base interactions energy: -43.771 where: short stacking energy: -29.837 Base-Backbone interact. energy: 0.799 local terms energy: -82.937829 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: 3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -567.484272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484272 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.002 local terms energy: -166.781129 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.541 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -562.148047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.148047 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.034 local terms energy: -157.430798 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -537.202529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.202529 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.003 local terms energy: -143.913350 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -44.577 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: 354 Temperature: 1.050000 Total energy: -539.617466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.617466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617466 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.777 local terms energy: -155.942413 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -529.656417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656417 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.327 local terms energy: -149.513097 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -469.147740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.147740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.147740 (E_RNA) where: Base-Base interactions energy: -342.678 where: short stacking energy: -131.299 Base-Backbone interact. energy: 2.373 local terms energy: -128.842654 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -444.730354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.730354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.730354 (E_RNA) where: Base-Base interactions energy: -324.901 where: short stacking energy: -124.193 Base-Backbone interact. energy: 3.667 local terms energy: -123.496162 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -415.608825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.608825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.608825 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.718 local terms energy: -115.267152 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -27.287 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: 354 Temperature: 1.300000 Total energy: -253.738680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.738680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738680 (E_RNA) where: Base-Base interactions energy: -148.463 where: short stacking energy: -71.149 Base-Backbone interact. energy: -0.216 local terms energy: -105.060103 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -123.556275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.556275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.556275 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -46.761 Base-Backbone interact. energy: -0.393 local terms energy: -76.402787 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -571.106406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106406 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.000 local terms energy: -168.923871 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.624 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -563.050231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050231 (E_RNA) where: Base-Base interactions energy: -401.308 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.741835 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -28.437 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -550.610274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610274 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -160.654 Base-Backbone interact. energy: -0.042 local terms energy: -150.554922 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -551.232356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.232356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.232356 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.000 local terms energy: -158.132524 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -538.122346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122346 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.001 local terms energy: -148.972037 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -466.866792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.866792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.866792 (E_RNA) where: Base-Base interactions energy: -336.353 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.153 local terms energy: -130.360606 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -430.947672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.947672 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -112.357 Base-Backbone interact. energy: -1.518 local terms energy: -122.446965 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -410.417370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.417370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.417370 (E_RNA) where: Base-Base interactions energy: -291.652 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.570 local terms energy: -118.212468 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -283.628928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628928 (E_RNA) where: Base-Base interactions energy: -181.229 where: short stacking energy: -76.056 Base-Backbone interact. energy: 0.885 local terms energy: -103.284400 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -15.969 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: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -124.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.673779 (E_RNA) where: Base-Base interactions energy: -38.856 where: short stacking energy: -28.214 Base-Backbone interact. energy: 0.313 local terms energy: -86.131304 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: 5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -560.114766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114766 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.013 local terms energy: -166.534565 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -557.799675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799675 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.290 local terms energy: -165.345795 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -545.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951276 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.002 local terms energy: -150.828044 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -546.924298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924298 (E_RNA) where: Base-Base interactions energy: -397.354 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.796 local terms energy: -149.708625 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -535.461992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.461992 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.007 local terms energy: -152.107365 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.272 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: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -458.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.686140 (E_RNA) where: Base-Base interactions energy: -325.516 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.322 local terms energy: -132.848301 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -31.904 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -436.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273058 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -126.463 Base-Backbone interact. energy: -1.010 local terms energy: -114.183064 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -394.512126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512126 (E_RNA) where: Base-Base interactions energy: -297.989 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.957 local terms energy: -96.297609 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -231.112915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.112915 (E_RNA) where: Base-Base interactions energy: -141.401 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.309 local terms energy: -89.403584 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -5.272 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -131.243200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.243200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.243200 (E_RNA) where: Base-Base interactions energy: -51.902 where: short stacking energy: -45.601 Base-Backbone interact. energy: -1.656 local terms energy: -77.731732 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -566.492175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492175 (E_RNA) where: Base-Base interactions energy: -409.181 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.167 local terms energy: -157.144710 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -545.830383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830383 (E_RNA) where: Base-Base interactions energy: -391.696 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.156 local terms energy: -153.979009 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -47.051 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: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -545.895403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.895403 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.172 local terms energy: -148.366750 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -47.858 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -549.293021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293021 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.010 local terms energy: -159.587532 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -46.814 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -539.417026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417026 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.312 local terms energy: -153.761940 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -471.412692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.412692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.412692 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.618 local terms energy: -131.683878 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -438.297292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.297292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.297292 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.294 local terms energy: -127.333444 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -31.046 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -393.627883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.627883 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -108.628 Base-Backbone interact. energy: -1.755 local terms energy: -120.280404 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -28.454 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -235.809818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.809818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.809818 (E_RNA) where: Base-Base interactions energy: -141.347 where: short stacking energy: -57.596 Base-Backbone interact. energy: -1.146 local terms energy: -93.317029 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -134.077300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.077300 (E_RNA) where: Base-Base interactions energy: -52.338 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.298 local terms energy: -81.440391 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -0.888 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -576.140547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140547 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.158 local terms energy: -165.723168 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.075 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -559.705692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705692 (E_RNA) where: Base-Base interactions energy: -403.243 where: short stacking energy: -165.705 Base-Backbone interact. energy: 0.010 local terms energy: -160.188669 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -24.008 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: 3.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -554.586340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586340 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.149 local terms energy: -161.512177 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -540.730557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730557 (E_RNA) where: Base-Base interactions energy: -395.692 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.005 local terms energy: -145.033546 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -537.164131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.164131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164131 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.004 local terms energy: -145.728677 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.539 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -460.762798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.762798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.762798 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -129.834 Base-Backbone interact. energy: 2.379 local terms energy: -134.032466 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -453.838112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.838112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.838112 (E_RNA) where: Base-Base interactions energy: -320.523 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.927 local terms energy: -132.388207 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -377.889549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.889549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889549 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -106.100 Base-Backbone interact. energy: 0.426 local terms energy: -118.624764 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -233.707673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.707673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.707673 (E_RNA) where: Base-Base interactions energy: -137.179 where: short stacking energy: -58.286 Base-Backbone interact. energy: -0.743 local terms energy: -95.785363 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -121.513571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.513571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.513571 (E_RNA) where: Base-Base interactions energy: -34.140 where: short stacking energy: -31.723 Base-Backbone interact. energy: 2.216 local terms energy: -90.687367 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: 2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -567.950813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.950813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950813 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.126 local terms energy: -163.149547 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -564.750237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.750237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750237 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.043 local terms energy: -166.619403 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -562.963020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963020 (E_RNA) where: Base-Base interactions energy: -403.098 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.001 local terms energy: -160.615969 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -541.737148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737148 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.042 local terms energy: -148.693716 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.031 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -536.086550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.086550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086550 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.004 local terms energy: -144.590299 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -460.408880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.408880 (E_RNA) where: Base-Base interactions energy: -337.535 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.374 local terms energy: -122.499520 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -446.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.205958 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.243 local terms energy: -123.939205 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -386.153858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.153858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.153858 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.596 local terms energy: -106.062683 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -19.307 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: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -243.105132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.105132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.105132 (E_RNA) where: Base-Base interactions energy: -142.975 where: short stacking energy: -65.814 Base-Backbone interact. energy: 1.975 local terms energy: -102.105764 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -136.966674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.966674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.966674 (E_RNA) where: Base-Base interactions energy: -53.915 where: short stacking energy: -48.245 Base-Backbone interact. energy: -0.302 local terms energy: -82.750342 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: 1.617 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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -565.284757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.284757 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.001 local terms energy: -161.364348 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -568.188845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.188845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188845 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.003 local terms energy: -165.372183 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -558.291916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.291916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291916 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.003 local terms energy: -151.607242 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -546.411970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411970 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.328 local terms energy: -152.532881 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -523.520877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.520877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520877 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.001 local terms energy: -142.013019 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.598 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -458.419061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.419061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419061 (E_RNA) where: Base-Base interactions energy: -334.586 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.525 local terms energy: -123.307683 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -29.971 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: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -418.108402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.108402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108402 (E_RNA) where: Base-Base interactions energy: -293.335 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.867 local terms energy: -124.093882 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -444.089011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.089011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.089011 (E_RNA) where: Base-Base interactions energy: -336.180 where: short stacking energy: -123.257 Base-Backbone interact. energy: 3.619 local terms energy: -111.527964 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -237.955904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.955904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955904 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -70.754 Base-Backbone interact. energy: 1.271 local terms energy: -92.104783 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -138.028807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.028807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.028807 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -31.953 Base-Backbone interact. energy: 0.820 local terms energy: -91.371922 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -569.675307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675307 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.789359 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -565.085864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085864 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.007 local terms energy: -167.055140 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -561.024559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.024559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024559 (E_RNA) where: Base-Base interactions energy: -401.269 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.286 local terms energy: -159.469219 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -541.370551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.370551 (E_RNA) where: Base-Base interactions energy: -384.158 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.001 local terms energy: -157.212112 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -46.284 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: 361 Temperature: 1.100000 Total energy: -541.289674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.289674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289674 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.001 local terms energy: -153.944406 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -435.253306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.253306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.253306 (E_RNA) where: Base-Base interactions energy: -309.833 where: short stacking energy: -117.935 Base-Backbone interact. energy: -1.287 local terms energy: -124.133497 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -430.270763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.270763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.270763 (E_RNA) where: Base-Base interactions energy: -318.526 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.426 local terms energy: -111.319052 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -452.089271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.089271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.089271 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -131.806 Base-Backbone interact. energy: 1.149 local terms energy: -119.907195 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -271.308558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.308558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.308558 (E_RNA) where: Base-Base interactions energy: -160.380 where: short stacking energy: -76.393 Base-Backbone interact. energy: -0.036 local terms energy: -111.916606 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -127.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.932369 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.269 local terms energy: -92.007068 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -563.848683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.848683 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.239 local terms energy: -166.070033 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -554.515269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515269 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.014 local terms energy: -153.519110 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.199 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: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -541.997413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.997413 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.576 local terms energy: -146.090681 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -552.919297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.919297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919297 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -153.241367 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -535.617777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.617777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.617777 (E_RNA) where: Base-Base interactions energy: -383.006 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.532 local terms energy: -152.079920 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.099 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -435.819477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.819477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.819477 (E_RNA) where: Base-Base interactions energy: -300.970 where: short stacking energy: -121.292 Base-Backbone interact. energy: 2.899 local terms energy: -137.748723 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -465.462564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.462564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.462564 (E_RNA) where: Base-Base interactions energy: -341.037 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.166 local terms energy: -124.259735 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -34.813 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -415.861935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.861935 (E_RNA) where: Base-Base interactions energy: -300.260 where: short stacking energy: -112.552 Base-Backbone interact. energy: 0.758 local terms energy: -116.360011 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -130.396906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.396906 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.217 local terms energy: -81.674291 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -228.452597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.452597 (E_RNA) where: Base-Base interactions energy: -138.660 where: short stacking energy: -60.623 Base-Backbone interact. energy: 5.002 local terms energy: -94.794587 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -569.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351995 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.012 local terms energy: -166.640480 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -46.700 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -567.439794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.439794 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.002 local terms energy: -159.884949 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -550.297831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297831 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.296 local terms energy: -161.951383 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -25.329 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -548.002999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002999 (E_RNA) where: Base-Base interactions energy: -393.114 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.005 local terms energy: -154.884095 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -531.521777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.521777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521777 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.002 local terms energy: -150.496646 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -464.399092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.399092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.399092 (E_RNA) where: Base-Base interactions energy: -344.770 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.573 local terms energy: -119.568652 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -422.399004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.399004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.399004 (E_RNA) where: Base-Base interactions energy: -303.912 where: short stacking energy: -125.249 Base-Backbone interact. energy: -1.392 local terms energy: -117.094778 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -433.916951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.916951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.916951 (E_RNA) where: Base-Base interactions energy: -305.532 where: short stacking energy: -117.410 Base-Backbone interact. energy: 0.806 local terms energy: -129.191580 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -28.582 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -129.414242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.414242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.414242 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -33.611 Base-Backbone interact. energy: 0.691 local terms energy: -84.741804 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: 3.407 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -238.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.070929 (E_RNA) where: Base-Base interactions energy: -147.167 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.601 local terms energy: -90.302884 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -566.576813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576813 (E_RNA) where: Base-Base interactions energy: -403.180 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -163.395392 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.501 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -557.226466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.226466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.226466 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.041 local terms energy: -158.983892 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -552.637147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637147 (E_RNA) where: Base-Base interactions energy: -396.790 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.002 local terms energy: -155.844795 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -47.806 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -548.055843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055843 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.005 local terms energy: -153.627148 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -536.455808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455808 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.001 local terms energy: -141.703977 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -437.819167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.819167 (E_RNA) where: Base-Base interactions energy: -308.816 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.307 local terms energy: -128.696390 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -27.070 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -446.145817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.145817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.145817 (E_RNA) where: Base-Base interactions energy: -320.681 where: short stacking energy: -112.508 Base-Backbone interact. energy: 1.251 local terms energy: -126.716232 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -395.299555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.299555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.299555 (E_RNA) where: Base-Base interactions energy: -275.064 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.919 local terms energy: -119.317019 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -243.221231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221231 (E_RNA) where: Base-Base interactions energy: -144.103 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.290 local terms energy: -98.827721 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -11.423 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -120.278960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.278960 (E_RNA) where: Base-Base interactions energy: -55.113 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.279 local terms energy: -64.887373 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: 6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -570.545613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545613 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.123 local terms energy: -159.668208 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -22.783 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -559.082501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.082501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.082501 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.001 local terms energy: -162.257701 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -552.618413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618413 (E_RNA) where: Base-Base interactions energy: -391.167 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.000 local terms energy: -161.450602 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -28.853 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -544.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.150743 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.257 local terms energy: -158.289830 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -45.847 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.549665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549665 (E_RNA) where: Base-Base interactions energy: -392.043 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.009 local terms energy: -154.498036 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.584 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -442.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.348080 (E_RNA) where: Base-Base interactions energy: -316.658 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.653 local terms energy: -125.036376 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.688 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: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -437.833205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.833205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.833205 (E_RNA) where: Base-Base interactions energy: -317.048 where: short stacking energy: -118.250 Base-Backbone interact. energy: -2.191 local terms energy: -118.593434 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -429.255827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.255827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.255827 (E_RNA) where: Base-Base interactions energy: -305.900 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.151 local terms energy: -123.205600 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -28.187 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -249.427154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.427154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.427154 (E_RNA) where: Base-Base interactions energy: -153.607 where: short stacking energy: -59.224 Base-Backbone interact. energy: 0.429 local terms energy: -96.248468 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -121.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.011831 (E_RNA) where: Base-Base interactions energy: -34.923 where: short stacking energy: -34.840 Base-Backbone interact. energy: -1.051 local terms energy: -85.038513 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -571.498929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.498929 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.290 local terms energy: -167.989023 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -557.933125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.933125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933125 (E_RNA) where: Base-Base interactions energy: -396.769 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.163150 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -549.225901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225901 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.001 local terms energy: -152.352812 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -48.383 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -544.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853382 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.164 local terms energy: -156.308272 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -546.395409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.395409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.395409 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.364 local terms energy: -160.710006 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.926 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: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -480.682532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682532 (E_RNA) where: Base-Base interactions energy: -349.053 where: short stacking energy: -134.396 Base-Backbone interact. energy: 0.319 local terms energy: -131.948630 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -31.235 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -405.584589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.584589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584589 (E_RNA) where: Base-Base interactions energy: -291.219 where: short stacking energy: -109.583 Base-Backbone interact. energy: -0.049 local terms energy: -114.316113 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -26.246 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: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -379.927990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.927990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.927990 (E_RNA) where: Base-Base interactions energy: -277.352 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.650 local terms energy: -101.925800 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -220.917273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.917273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.917273 (E_RNA) where: Base-Base interactions energy: -113.420 where: short stacking energy: -44.805 Base-Backbone interact. energy: -0.535 local terms energy: -106.962168 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -0.812 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -134.059116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.059116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.059116 (E_RNA) where: Base-Base interactions energy: -54.848 where: short stacking energy: -22.890 Base-Backbone interact. energy: -0.903 local terms energy: -78.882649 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -9.129 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: 5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -562.876924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876924 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.325 local terms energy: -166.920341 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -564.046373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.046373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046373 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.002 local terms energy: -157.100607 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -47.917 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: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -545.533528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533528 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -159.363 Base-Backbone interact. energy: 0.363 local terms energy: -151.986748 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -536.296131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.296131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296131 (E_RNA) where: Base-Base interactions energy: -384.585 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.090 local terms energy: -151.621166 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.344901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.344901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.344901 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.000 local terms energy: -163.996099 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.801 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -457.691784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.691784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.691784 (E_RNA) where: Base-Base interactions energy: -317.862 where: short stacking energy: -123.358 Base-Backbone interact. energy: 0.315 local terms energy: -140.144857 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -397.714836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.714836 (E_RNA) where: Base-Base interactions energy: -275.980 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.739 local terms energy: -121.148558 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -391.331072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.331072 (E_RNA) where: Base-Base interactions energy: -274.234 where: short stacking energy: -104.229 Base-Backbone interact. energy: -0.794 local terms energy: -116.302975 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -208.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.041691 (E_RNA) where: Base-Base interactions energy: -125.825 where: short stacking energy: -54.016 Base-Backbone interact. energy: -0.674 local terms energy: -81.542753 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -129.750232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.750232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.750232 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -35.275 Base-Backbone interact. energy: -1.256 local terms energy: -81.763856 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -565.899884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899884 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.003 local terms energy: -169.283655 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -562.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937842 (E_RNA) where: Base-Base interactions energy: -396.412 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.000 local terms energy: -166.525172 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -546.631838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631838 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.008 local terms energy: -152.309223 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -544.030565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.030565 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.004 local terms energy: -153.763326 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -538.363424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.363424 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.095 local terms energy: -146.312686 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -467.388747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.388747 (E_RNA) where: Base-Base interactions energy: -331.856 where: short stacking energy: -123.208 Base-Backbone interact. energy: -1.500 local terms energy: -134.132945 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -439.798437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.798437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.798437 (E_RNA) where: Base-Base interactions energy: -325.386 where: short stacking energy: -121.767 Base-Backbone interact. energy: 3.124 local terms energy: -117.536302 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -400.482149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.482149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.482149 (E_RNA) where: Base-Base interactions energy: -281.537 where: short stacking energy: -111.972 Base-Backbone interact. energy: -1.766 local terms energy: -117.178603 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -233.580037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.580037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.580037 (E_RNA) where: Base-Base interactions energy: -146.126 where: short stacking energy: -74.453 Base-Backbone interact. energy: 0.103 local terms energy: -87.556988 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -142.790510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.790510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.790510 (E_RNA) where: Base-Base interactions energy: -71.261 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.782 local terms energy: -70.747568 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: 4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -568.929778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929778 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.126 local terms energy: -162.474021 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -555.467955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.467955 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.003 local terms energy: -151.801575 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -557.698217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698217 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.042 local terms energy: -160.003521 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -557.081077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081077 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.001 local terms energy: -156.313478 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -532.771584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.771584 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.027 local terms energy: -144.445894 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -454.782725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.782725 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -130.946 Base-Backbone interact. energy: 0.482 local terms energy: -121.995305 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -33.851 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -459.245008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.245008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.245008 (E_RNA) where: Base-Base interactions energy: -328.383 where: short stacking energy: -127.576 Base-Backbone interact. energy: 0.726 local terms energy: -131.588245 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -379.496566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.496566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.496566 (E_RNA) where: Base-Base interactions energy: -253.907 where: short stacking energy: -100.722 Base-Backbone interact. energy: -1.977 local terms energy: -123.612830 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -245.003768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.003768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.003768 (E_RNA) where: Base-Base interactions energy: -143.906 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.390 local terms energy: -100.708156 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -119.979173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.979173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.979173 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.838 local terms energy: -80.032350 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: 0.809 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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -565.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.861982 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.008 local terms energy: -162.627346 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -51.428 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -567.498353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.498353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498353 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.008 local terms energy: -165.793861 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.744 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -555.874478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874478 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -151.277 Base-Backbone interact. energy: -1.042 local terms energy: -160.264476 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.462 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -536.575329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.575329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.575329 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -153.425 Base-Backbone interact. energy: -0.008 local terms energy: -156.913106 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -47.827 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -534.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965233 (E_RNA) where: Base-Base interactions energy: -392.177 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.001 local terms energy: -142.787284 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -47.459 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -464.599512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.599512 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.803 local terms energy: -136.590543 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -462.539778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.539778 (E_RNA) where: Base-Base interactions energy: -330.665 where: short stacking energy: -125.297 Base-Backbone interact. energy: 1.177 local terms energy: -133.051547 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -32.313 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -382.495318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.495318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495318 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -113.733 Base-Backbone interact. energy: -0.702 local terms energy: -119.073714 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -26.358 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: 370 Temperature: 1.300000 Total energy: -266.334019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.334019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.334019 (E_RNA) where: Base-Base interactions energy: -172.750 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.293 local terms energy: -93.290696 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -127.227140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.227140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.227140 (E_RNA) where: Base-Base interactions energy: -37.012 where: short stacking energy: -28.730 Base-Backbone interact. energy: -0.689 local terms energy: -89.525955 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: 8.058 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -570.389560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389560 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.004 local terms energy: -159.819714 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -562.079736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079736 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.001 local terms energy: -154.841788 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.952 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: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -561.999403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.999403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.999403 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.002 local terms energy: -160.898904 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.413 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -538.587530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587530 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.002 local terms energy: -138.917303 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -535.399891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.399891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.399891 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.018 local terms energy: -151.479827 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -453.211447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.211447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.211447 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.796 local terms energy: -141.210688 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -454.160837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.160837 (E_RNA) where: Base-Base interactions energy: -330.081 where: short stacking energy: -122.626 Base-Backbone interact. energy: 0.030 local terms energy: -124.109657 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -349.742224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.742224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.742224 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -88.669 Base-Backbone interact. energy: -0.258 local terms energy: -125.597282 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -28.060 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -262.193115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.193115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193115 (E_RNA) where: Base-Base interactions energy: -163.514 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.276 local terms energy: -98.403097 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.094 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: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -129.337335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.337335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.337335 (E_RNA) where: Base-Base interactions energy: -64.540 where: short stacking energy: -43.066 Base-Backbone interact. energy: 1.009 local terms energy: -65.806219 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: 5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -578.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345665 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.017 local terms energy: -170.375686 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.738 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: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -559.520292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.520292 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.007 local terms energy: -159.850443 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -556.983506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983506 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.001 local terms energy: -161.189805 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.656 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -539.262085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262085 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.053 local terms energy: -151.097811 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -529.421801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.421801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.421801 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -142.751 Base-Backbone interact. energy: 0.304 local terms energy: -153.266939 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -45.454 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -450.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.905913 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -124.779 Base-Backbone interact. energy: -0.280 local terms energy: -125.375180 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -458.850919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.850919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.850919 (E_RNA) where: Base-Base interactions energy: -335.967 where: short stacking energy: -122.494 Base-Backbone interact. energy: -1.002 local terms energy: -121.881312 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -329.800401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.800401 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.268 local terms energy: -104.581896 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -24.783 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -255.464441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.464441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.464441 (E_RNA) where: Base-Base interactions energy: -154.351 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.329 local terms energy: -100.784127 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -11.191 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -127.841258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.841258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.841258 (E_RNA) where: Base-Base interactions energy: -55.339 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.642 local terms energy: -71.860654 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: 3.851 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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -570.656461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656461 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.018 local terms energy: -158.243841 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.781 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: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -555.494470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494470 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.042 local terms energy: -158.270401 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -552.387540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.387540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.387540 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.122 local terms energy: -157.553306 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -552.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.889699 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.042 local terms energy: -153.949818 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -537.329194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.329194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.329194 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.004 local terms energy: -147.907807 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -47.064 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -468.601620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.601620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.601620 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -132.730 Base-Backbone interact. energy: 2.548 local terms energy: -124.841272 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -448.691331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.691331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.691331 (E_RNA) where: Base-Base interactions energy: -323.601 where: short stacking energy: -127.791 Base-Backbone interact. energy: -1.204 local terms energy: -123.885870 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -330.088417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088417 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -96.080 Base-Backbone interact. energy: 1.781 local terms energy: -105.508789 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -261.529526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.529526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.529526 (E_RNA) where: Base-Base interactions energy: -166.424 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.609 local terms energy: -94.496378 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -130.732933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.732933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.732933 (E_RNA) where: Base-Base interactions energy: -60.684 where: short stacking energy: -41.841 Base-Backbone interact. energy: -0.305 local terms energy: -69.743906 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: 1.164 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -572.885026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885026 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.011 local terms energy: -166.020694 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -567.237297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.237297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237297 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.003 local terms energy: -165.050850 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -547.766108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.766108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.766108 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.042 local terms energy: -158.899799 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -548.138327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138327 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.490 local terms energy: -157.532194 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -530.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.851647 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.003 local terms energy: -147.361433 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -484.625553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.625553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.625553 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -136.551 Base-Backbone interact. energy: -1.011 local terms energy: -120.455301 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -37.744 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: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -440.201002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.201002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.201002 (E_RNA) where: Base-Base interactions energy: -314.075 where: short stacking energy: -124.992 Base-Backbone interact. energy: -0.565 local terms energy: -125.560681 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -317.208457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.208457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.208457 (E_RNA) where: Base-Base interactions energy: -209.684 where: short stacking energy: -93.999 Base-Backbone interact. energy: -0.306 local terms energy: -107.218685 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -258.884731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.884731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.884731 (E_RNA) where: Base-Base interactions energy: -154.041 where: short stacking energy: -71.675 Base-Backbone interact. energy: -0.175 local terms energy: -104.668843 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -11.160 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -117.398133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.398133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.398133 (E_RNA) where: Base-Base interactions energy: -35.852 where: short stacking energy: -25.171 Base-Backbone interact. energy: -0.522 local terms energy: -81.023202 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -576.769167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769167 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.003 local terms energy: -171.950174 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -557.390165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390165 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -154.994449 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -559.691230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691230 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -159.789020 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -52.635 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -539.406555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.406555 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.123 local terms energy: -147.650417 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -543.320963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.320963 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.140850 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.482 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: 375 Temperature: 1.150000 Total energy: -477.575672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.575672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575672 (E_RNA) where: Base-Base interactions energy: -336.366 where: short stacking energy: -122.908 Base-Backbone interact. energy: -1.046 local terms energy: -140.163751 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -458.092321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.092321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.092321 (E_RNA) where: Base-Base interactions energy: -325.870 where: short stacking energy: -124.154 Base-Backbone interact. energy: -0.591 local terms energy: -131.631420 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -324.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.111675 (E_RNA) where: Base-Base interactions energy: -213.072 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.099 local terms energy: -110.940647 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -29.599 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: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -263.113572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.113572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.113572 (E_RNA) where: Base-Base interactions energy: -140.751 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.057 local terms energy: -122.305618 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.569 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: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -177.074696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.074696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.074696 (E_RNA) where: Base-Base interactions energy: -86.536 where: short stacking energy: -52.108 Base-Backbone interact. energy: 6.950 local terms energy: -97.488516 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -570.888068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888068 (E_RNA) where: Base-Base interactions energy: -408.517 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.003 local terms energy: -162.367496 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -554.421257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.421257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421257 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.238 local terms energy: -153.146448 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.163 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -552.836250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836250 (E_RNA) where: Base-Base interactions energy: -390.357 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.005 local terms energy: -162.474650 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -46.747 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: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -546.384400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.384400 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.006 local terms energy: -156.562214 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -488.592585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.592585 (E_RNA) where: Base-Base interactions energy: -350.328 where: short stacking energy: -129.828 Base-Backbone interact. energy: -1.011 local terms energy: -137.253570 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -526.048609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.048609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.048609 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.043 local terms energy: -146.216279 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.975 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -437.995365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.995365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.995365 (E_RNA) where: Base-Base interactions energy: -315.802 where: short stacking energy: -120.326 Base-Backbone interact. energy: -0.846 local terms energy: -121.347068 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -346.772382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.772382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.772382 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -87.982 Base-Backbone interact. energy: -0.108 local terms energy: -119.408300 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -191.079319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.079319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.079319 (E_RNA) where: Base-Base interactions energy: -104.129 where: short stacking energy: -61.116 Base-Backbone interact. energy: 0.284 local terms energy: -87.234996 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -2.837 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -235.397829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.397829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.397829 (E_RNA) where: Base-Base interactions energy: -149.716 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.210 local terms energy: -89.191973 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -570.468731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.468731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468731 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.003 local terms energy: -164.914376 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -27.509 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -553.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728788 (E_RNA) where: Base-Base interactions energy: -391.906 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.001 local terms energy: -161.821933 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -557.430642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430642 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.008 local terms energy: -162.021055 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -538.361813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361813 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -150.197 Base-Backbone interact. energy: -0.300 local terms energy: -148.415637 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -46.668 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -480.598189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598189 (E_RNA) where: Base-Base interactions energy: -352.413 where: short stacking energy: -131.377 Base-Backbone interact. energy: 1.475 local terms energy: -129.660075 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -535.010107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.010107 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.018 local terms energy: -144.898562 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.339 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -464.651209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.651209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.651209 (E_RNA) where: Base-Base interactions energy: -342.238 where: short stacking energy: -130.795 Base-Backbone interact. energy: 3.692 local terms energy: -126.104957 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -346.988992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.988992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.988992 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -102.943 Base-Backbone interact. energy: -0.238 local terms energy: -129.075022 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -29.155 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: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -214.035699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.035699 (E_RNA) where: Base-Base interactions energy: -119.631 where: short stacking energy: -70.666 Base-Backbone interact. energy: -1.306 local terms energy: -95.887781 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -229.251553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.251553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.251553 (E_RNA) where: Base-Base interactions energy: -139.357 where: short stacking energy: -57.360 Base-Backbone interact. energy: 0.080 local terms energy: -89.974684 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -1.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -567.144154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.144154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144154 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -166.151149 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.883 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -556.360489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360489 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.007 local terms energy: -163.687925 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -547.025601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025601 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.002 local terms energy: -149.596582 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -549.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.731133 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.012 local terms energy: -164.541444 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -536.595135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595135 (E_RNA) where: Base-Base interactions energy: -384.310 where: short stacking energy: -150.840 Base-Backbone interact. energy: -1.792 local terms energy: -150.492749 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -487.249120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.249120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.249120 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -133.950 Base-Backbone interact. energy: -1.272 local terms energy: -134.966591 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -472.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.691670 (E_RNA) where: Base-Base interactions energy: -337.648 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.472 local terms energy: -135.515319 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -37.390 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -362.298259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.298259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.298259 (E_RNA) where: Base-Base interactions energy: -238.935 where: short stacking energy: -97.057 Base-Backbone interact. energy: -0.177 local terms energy: -123.186577 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -264.197892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.197892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.197892 (E_RNA) where: Base-Base interactions energy: -156.745 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.419 local terms energy: -107.034374 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -195.954558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.954558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.954558 (E_RNA) where: Base-Base interactions energy: -104.524 where: short stacking energy: -51.075 Base-Backbone interact. energy: 0.266 local terms energy: -91.696771 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -14.840 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: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -565.402732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402732 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.001 local terms energy: -164.774107 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -563.241064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241064 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.001 local terms energy: -159.148860 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -554.432995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.432995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.432995 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.241 local terms energy: -154.088730 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -538.235928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.235928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235928 (E_RNA) where: Base-Base interactions energy: -381.862 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.068 local terms energy: -156.305651 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -46.173 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -539.435083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.435083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.435083 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.000 local terms energy: -144.399623 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -486.944309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.944309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.944309 (E_RNA) where: Base-Base interactions energy: -349.872 where: short stacking energy: -130.657 Base-Backbone interact. energy: 3.139 local terms energy: -140.211878 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -488.252653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.252653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.252653 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -127.602 Base-Backbone interact. energy: 0.864 local terms energy: -140.988893 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -38.082 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: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -339.899589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.899589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.899589 (E_RNA) where: Base-Base interactions energy: -226.327 where: short stacking energy: -86.950 Base-Backbone interact. energy: -0.933 local terms energy: -112.639785 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -253.498722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.498722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.498722 (E_RNA) where: Base-Base interactions energy: -166.482 where: short stacking energy: -78.236 Base-Backbone interact. energy: -1.219 local terms energy: -85.797632 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -178.913980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.913980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.913980 (E_RNA) where: Base-Base interactions energy: -91.663 where: short stacking energy: -50.519 Base-Backbone interact. energy: 0.666 local terms energy: -87.917235 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -559.141729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.141729 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -154.072 Base-Backbone interact. energy: -0.061 local terms energy: -164.853766 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -566.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570863 (E_RNA) where: Base-Base interactions energy: -397.071 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.002 local terms energy: -169.497844 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -551.930274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.930274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930274 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.002 local terms energy: -155.866315 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -534.581590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581590 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.169 local terms energy: -143.052770 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.591 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -510.022992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022992 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.211 local terms energy: -141.708661 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -462.998788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.998788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.998788 (E_RNA) where: Base-Base interactions energy: -324.713 where: short stacking energy: -120.449 Base-Backbone interact. energy: 0.914 local terms energy: -139.199558 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -471.096849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.096849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.096849 (E_RNA) where: Base-Base interactions energy: -339.287 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.093 local terms energy: -131.716961 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -353.220654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.220654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.220654 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.478 local terms energy: -128.700691 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.092 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: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -266.939506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.939506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.939506 (E_RNA) where: Base-Base interactions energy: -170.860 where: short stacking energy: -78.814 Base-Backbone interact. energy: -0.360 local terms energy: -95.719667 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -136.733109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.733109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.733109 (E_RNA) where: Base-Base interactions energy: -61.183 where: short stacking energy: -29.598 Base-Backbone interact. energy: -0.993 local terms energy: -74.556700 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: 6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -570.077292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077292 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.022 local terms energy: -167.132755 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -565.785195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785195 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.004 local terms energy: -162.825601 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.928 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -554.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785844 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.080 local terms energy: -156.902033 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -20.142 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: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -542.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210034 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.295 local terms energy: -154.883424 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.651 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: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -528.792459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792459 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.001 local terms energy: -152.032398 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -473.450117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.450117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.450117 (E_RNA) where: Base-Base interactions energy: -339.398 where: short stacking energy: -122.420 Base-Backbone interact. energy: -0.573 local terms energy: -133.478411 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -466.573041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.573041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.573041 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -118.263 Base-Backbone interact. energy: 1.010 local terms energy: -125.329992 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -325.243569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.243569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.243569 (E_RNA) where: Base-Base interactions energy: -221.630 where: short stacking energy: -99.249 Base-Backbone interact. energy: -0.079 local terms energy: -106.246764 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -19.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -269.460391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.460391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.460391 (E_RNA) where: Base-Base interactions energy: -177.594 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.150 local terms energy: -91.716363 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -170.350801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.350801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.350801 (E_RNA) where: Base-Base interactions energy: -84.286 where: short stacking energy: -44.373 Base-Backbone interact. energy: -1.810 local terms energy: -84.255019 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.467 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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -565.400397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400397 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.361 local terms energy: -163.621061 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -567.350411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350411 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.167 local terms energy: -160.664627 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.621 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -548.218377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.218377 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.062 local terms energy: -160.510497 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -548.208449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208449 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.040 local terms energy: -164.092307 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.094 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -537.341747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.341747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.341747 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -149.144 Base-Backbone interact. energy: -0.012 local terms energy: -151.673261 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -43.808 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -478.642835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.642835 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.012 local terms energy: -142.115196 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -455.516694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516694 (E_RNA) where: Base-Base interactions energy: -328.292 where: short stacking energy: -123.292 Base-Backbone interact. energy: 3.780 local terms energy: -131.004798 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -332.160208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.160208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.160208 (E_RNA) where: Base-Base interactions energy: -211.639 where: short stacking energy: -86.294 Base-Backbone interact. energy: -0.281 local terms energy: -120.240247 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -249.325225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.325225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.325225 (E_RNA) where: Base-Base interactions energy: -163.866 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.553 local terms energy: -84.905581 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -4.348 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -130.962283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.962283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.962283 (E_RNA) where: Base-Base interactions energy: -52.608 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.431 local terms energy: -77.923586 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -568.217052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.217052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217052 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.296 local terms energy: -166.568001 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.365 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: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -570.809582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.809582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809582 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.123 local terms energy: -169.824734 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.999 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -548.322262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.322262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322262 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.015 local terms energy: -159.878023 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.653 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -543.511547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.511547 (E_RNA) where: Base-Base interactions energy: -391.030 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.010 local terms energy: -153.184128 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -531.126620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.126620 (E_RNA) where: Base-Base interactions energy: -378.793 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.332186 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -492.107028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.107028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107028 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -129.294 Base-Backbone interact. energy: 1.948 local terms energy: -127.421472 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -450.074428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.074428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.074428 (E_RNA) where: Base-Base interactions energy: -317.216 where: short stacking energy: -125.665 Base-Backbone interact. energy: 0.141 local terms energy: -132.999449 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.710 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: 383 Temperature: 1.250000 Total energy: -326.032608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.032608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.032608 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.242 local terms energy: -110.533251 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -258.747725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.747725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.747725 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -64.808 Base-Backbone interact. energy: -1.293 local terms energy: -102.044238 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -127.861218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.861218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.861218 (E_RNA) where: Base-Base interactions energy: -37.322 where: short stacking energy: -36.965 Base-Backbone interact. energy: -0.636 local terms energy: -89.903199 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: 4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -573.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169103 (E_RNA) where: Base-Base interactions energy: -408.100 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.068517 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -560.785515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785515 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.082 local terms energy: -162.804311 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.654 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: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -554.541905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.541905 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.004 local terms energy: -147.914490 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.184 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: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -543.395784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395784 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.100 local terms energy: -150.915983 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.513 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -505.957375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.957375 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.219 local terms energy: -149.074128 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.872 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -510.538101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.538101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538101 (E_RNA) where: Base-Base interactions energy: -366.664 where: short stacking energy: -144.783 Base-Backbone interact. energy: 1.353 local terms energy: -145.227310 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -41.538 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -446.670984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.670984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.670984 (E_RNA) where: Base-Base interactions energy: -322.571 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.521 local terms energy: -123.578270 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -33.945 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -354.491754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.491754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491754 (E_RNA) where: Base-Base interactions energy: -227.778 where: short stacking energy: -106.877 Base-Backbone interact. energy: -0.833 local terms energy: -125.980199 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -252.156730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.156730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.156730 (E_RNA) where: Base-Base interactions energy: -139.780 where: short stacking energy: -68.364 Base-Backbone interact. energy: -1.825 local terms energy: -110.551519 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -15.356 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: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -123.136795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136795 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -32.605 Base-Backbone interact. energy: 0.756 local terms energy: -78.659368 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: 5.650 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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -571.659156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659156 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.149 local terms energy: -173.033108 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -554.831309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.831309 (E_RNA) where: Base-Base interactions energy: -398.400 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.176 local terms energy: -156.254816 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -555.648717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648717 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.003 local terms energy: -154.738805 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -534.035044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035044 (E_RNA) where: Base-Base interactions energy: -385.288 where: short stacking energy: -145.860 Base-Backbone interact. energy: -0.282 local terms energy: -149.733022 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -494.800275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.800275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.800275 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -135.608 Base-Backbone interact. energy: 0.084 local terms energy: -132.714252 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.969 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -536.963945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.963945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963945 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.610 local terms energy: -147.755921 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -458.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.569052 (E_RNA) where: Base-Base interactions energy: -327.281 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.701 local terms energy: -130.587265 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -347.017027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.017027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.017027 (E_RNA) where: Base-Base interactions energy: -229.281 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.241 local terms energy: -117.495265 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -28.651 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: 385 Temperature: 1.300000 Total energy: -250.564394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564394 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -71.270 Base-Backbone interact. energy: 1.127 local terms energy: -103.600412 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -137.238182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.238182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.238182 (E_RNA) where: Base-Base interactions energy: -55.735 where: short stacking energy: -41.368 Base-Backbone interact. energy: -0.502 local terms energy: -81.000430 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: 4.544 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -572.757020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757020 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -167.420155 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -563.010346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010346 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.251 local terms energy: -168.822299 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -546.468988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468988 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.029 local terms energy: -154.030407 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -551.997359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.997359 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.048 local terms energy: -152.565315 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -548.592006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.592006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592006 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.087 local terms energy: -159.155983 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.969 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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -485.881584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.881584 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -134.272 Base-Backbone interact. energy: 2.770 local terms energy: -137.236352 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -451.331187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.331187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.331187 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -124.616 Base-Backbone interact. energy: -0.210 local terms energy: -128.424939 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -357.428044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.428044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.428044 (E_RNA) where: Base-Base interactions energy: -248.126 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.472 local terms energy: -108.830547 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -248.701370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.701370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.701370 (E_RNA) where: Base-Base interactions energy: -146.225 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.215 local terms energy: -102.261949 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -13.312 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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -127.642876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.642876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.642876 (E_RNA) where: Base-Base interactions energy: -47.189 where: short stacking energy: -33.549 Base-Backbone interact. energy: -0.663 local terms energy: -79.791462 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -561.674573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674573 (E_RNA) where: Base-Base interactions energy: -405.314 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.002 local terms energy: -156.358379 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.015 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -556.479461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.479461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479461 (E_RNA) where: Base-Base interactions energy: -403.358 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.004 local terms energy: -153.117145 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.550 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -556.171012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171012 (E_RNA) where: Base-Base interactions energy: -403.081 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.015 local terms energy: -153.075656 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.771 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: 387 Temperature: 1.050000 Total energy: -547.101786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.101786 (E_RNA) where: Base-Base interactions energy: -390.351 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.008 local terms energy: -156.742156 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.363 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -540.148700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.148700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148700 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.016 local terms energy: -151.580935 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.887 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: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -469.569889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.569889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.569889 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -131.208 Base-Backbone interact. energy: -1.096 local terms energy: -137.117083 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -33.848 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -494.935982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935982 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.654 local terms energy: -146.440532 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -38.771 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -349.274858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.274858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.274858 (E_RNA) where: Base-Base interactions energy: -228.892 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.032 local terms energy: -120.351090 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -13.612 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -247.016814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.016814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.016814 (E_RNA) where: Base-Base interactions energy: -150.296 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.249 local terms energy: -96.472646 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -136.408620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.408620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.408620 (E_RNA) where: Base-Base interactions energy: -60.314 where: short stacking energy: -34.217 Base-Backbone interact. energy: -0.376 local terms energy: -75.719095 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -1.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -565.736883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.736883 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.592 local terms energy: -157.564070 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -553.876024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.876024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876024 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.003 local terms energy: -156.897347 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.710 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -558.827672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.827672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827672 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.008 local terms energy: -155.672964 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -544.571392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571392 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.699419 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -537.088015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088015 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.006 local terms energy: -153.497883 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -479.506692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.506692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.506692 (E_RNA) where: Base-Base interactions energy: -336.030 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.526 local terms energy: -142.949994 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -480.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026985 (E_RNA) where: Base-Base interactions energy: -343.879 where: short stacking energy: -131.764 Base-Backbone interact. energy: 3.341 local terms energy: -139.488430 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.270 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -345.623692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.623692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.623692 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -87.987 Base-Backbone interact. energy: 0.059 local terms energy: -105.505161 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -242.908497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.908497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.908497 (E_RNA) where: Base-Base interactions energy: -154.265 where: short stacking energy: -67.052 Base-Backbone interact. energy: 2.124 local terms energy: -90.768352 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -14.937 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -128.395387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.395387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.395387 (E_RNA) where: Base-Base interactions energy: -43.535 where: short stacking energy: -27.296 Base-Backbone interact. energy: -1.187 local terms energy: -83.672974 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -1.325 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -568.927195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927195 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.021 local terms energy: -165.529035 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -562.269793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269793 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -152.900964 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.702 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: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -549.427797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427797 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.243 local terms energy: -158.517302 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -548.170180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170180 (E_RNA) where: Base-Base interactions energy: -397.696 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.011 local terms energy: -151.238901 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -538.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791978 (E_RNA) where: Base-Base interactions energy: -390.119 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.024 local terms energy: -149.296019 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.456 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: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -487.049418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.049418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049418 (E_RNA) where: Base-Base interactions energy: -351.123 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.626 local terms energy: -135.300207 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -35.481 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -461.438689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.438689 (E_RNA) where: Base-Base interactions energy: -329.730 where: short stacking energy: -126.390 Base-Backbone interact. energy: -1.633 local terms energy: -130.076042 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -343.444756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.444756 (E_RNA) where: Base-Base interactions energy: -228.710 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.469 local terms energy: -114.265796 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -249.035611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.035611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.035611 (E_RNA) where: Base-Base interactions energy: -157.000 where: short stacking energy: -65.670 Base-Backbone interact. energy: 0.714 local terms energy: -92.749273 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -151.222999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.222999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.222999 (E_RNA) where: Base-Base interactions energy: -66.810 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.374 local terms energy: -84.038782 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -577.136705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136705 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.049 local terms energy: -172.881784 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -555.916332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916332 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.022 local terms energy: -158.804184 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -550.223429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223429 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.004 local terms energy: -163.726017 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -50.475 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -546.590133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590133 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.019 local terms energy: -148.678639 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -545.627221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627221 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.587 local terms energy: -148.418828 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -475.419370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.419370 (E_RNA) where: Base-Base interactions energy: -332.708 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.267 local terms energy: -142.444499 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -445.056534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.056534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.056534 (E_RNA) where: Base-Base interactions energy: -320.068 where: short stacking energy: -122.931 Base-Backbone interact. energy: -0.788 local terms energy: -124.302126 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -340.605235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.605235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.605235 (E_RNA) where: Base-Base interactions energy: -218.554 where: short stacking energy: -99.183 Base-Backbone interact. energy: -2.057 local terms energy: -119.994286 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -250.080516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080516 (E_RNA) where: Base-Base interactions energy: -151.391 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.502 local terms energy: -98.187219 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -14.205 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: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -140.384333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.384333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.384333 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -38.359 Base-Backbone interact. energy: 1.227 local terms energy: -81.056839 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -11.896 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: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -569.889744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889744 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.002 local terms energy: -165.041903 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -27.691 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -563.715225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.715225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.715225 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.723895 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -552.381572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.381572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.381572 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.005 local terms energy: -154.775310 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -540.596808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596808 (E_RNA) where: Base-Base interactions energy: -396.141 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.042 local terms energy: -146.019265 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -535.622921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.622921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622921 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.004 local terms energy: -148.108854 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -21.039 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -472.185637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.185637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.185637 (E_RNA) where: Base-Base interactions energy: -335.145 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.487 local terms energy: -136.553138 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -443.593338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.593338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.593338 (E_RNA) where: Base-Base interactions energy: -320.933 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.452 local terms energy: -122.209085 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -34.177 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -330.273105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.273105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.273105 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -77.290 Base-Backbone interact. energy: -1.869 local terms energy: -115.697127 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -248.118948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.118948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.118948 (E_RNA) where: Base-Base interactions energy: -156.487 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.190 local terms energy: -91.442560 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -137.598272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.598272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.598272 (E_RNA) where: Base-Base interactions energy: -42.461 where: short stacking energy: -40.484 Base-Backbone interact. energy: -0.453 local terms energy: -94.684442 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -566.733232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733232 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.000 local terms energy: -162.154239 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -560.159216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159216 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.002 local terms energy: -158.634474 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -46.582 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -548.577720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577720 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -156.925 Base-Backbone interact. energy: 0.381 local terms energy: -158.267349 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -26.372 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: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -541.152052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152052 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -160.085 Base-Backbone interact. energy: 0.065 local terms energy: -138.970789 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -443.662330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.662330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.662330 (E_RNA) where: Base-Base interactions energy: -317.448 where: short stacking energy: -126.614 Base-Backbone interact. energy: 0.679 local terms energy: -126.893723 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -530.230026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.230026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.230026 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -149.062 Base-Backbone interact. energy: 2.175 local terms energy: -150.873441 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -451.277731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.277731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.277731 (E_RNA) where: Base-Base interactions energy: -317.667 where: short stacking energy: -124.245 Base-Backbone interact. energy: -1.576 local terms energy: -132.033998 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -332.061511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.061511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.061511 (E_RNA) where: Base-Base interactions energy: -211.997 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.563 local terms energy: -119.501758 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -260.366923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.366923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.366923 (E_RNA) where: Base-Base interactions energy: -171.992 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.436 local terms energy: -87.939272 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -11.459 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: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -131.615218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.615218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.615218 (E_RNA) where: Base-Base interactions energy: -55.734 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.213 local terms energy: -75.667891 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -6.067 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -569.451456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451456 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.241 local terms energy: -163.189449 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -26.075 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: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -551.575241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.575241 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.003 local terms energy: -159.888615 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.053 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: 393 Temperature: 1.000000 Total energy: -549.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990537 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.000 local terms energy: -164.707364 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.011 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: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -539.447474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.447474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447474 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -153.675 Base-Backbone interact. energy: 0.512 local terms energy: -157.673951 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -52.254 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -446.302858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.302858 (E_RNA) where: Base-Base interactions energy: -321.970 where: short stacking energy: -119.708 Base-Backbone interact. energy: 1.206 local terms energy: -125.539274 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.066 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -523.451021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.451021 (E_RNA) where: Base-Base interactions energy: -381.741 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.106 local terms energy: -141.603485 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.777 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -424.983545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.983545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.983545 (E_RNA) where: Base-Base interactions energy: -295.327 where: short stacking energy: -117.502 Base-Backbone interact. energy: -1.761 local terms energy: -127.895314 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -327.115408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.115408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.115408 (E_RNA) where: Base-Base interactions energy: -202.248 where: short stacking energy: -76.293 Base-Backbone interact. energy: 2.456 local terms energy: -127.324052 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -25.231 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -243.263550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.263550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.263550 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.341 local terms energy: -106.056085 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -169.554984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.554984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.554984 (E_RNA) where: Base-Base interactions energy: -78.798 where: short stacking energy: -33.331 Base-Backbone interact. energy: 0.029 local terms energy: -90.785833 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -564.052510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052510 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.418 local terms energy: -159.304434 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -549.737186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737186 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.004 local terms energy: -157.154377 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -26.387 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: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -561.270899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270899 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.123 local terms energy: -159.187179 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.285 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: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -550.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.790688 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.001 local terms energy: -153.324091 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -18.706 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -531.300774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300774 (E_RNA) where: Base-Base interactions energy: -381.233 where: short stacking energy: -148.896 Base-Backbone interact. energy: 0.424 local terms energy: -150.491236 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -19.715 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: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -453.045793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.045793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.045793 (E_RNA) where: Base-Base interactions energy: -318.382 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.041 local terms energy: -134.622542 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -426.459203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.459203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.459203 (E_RNA) where: Base-Base interactions energy: -306.660 where: short stacking energy: -117.497 Base-Backbone interact. energy: 2.578 local terms energy: -122.377545 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -334.236681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.236681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.236681 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.969 local terms energy: -124.823354 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -262.903909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.903909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.903909 (E_RNA) where: Base-Base interactions energy: -157.804 where: short stacking energy: -71.631 Base-Backbone interact. energy: 1.158 local terms energy: -106.257385 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -128.573203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.573203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.573203 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.092 local terms energy: -86.241858 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -569.910144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910144 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.001 local terms energy: -165.406206 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.676 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -559.739266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.739266 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.002 local terms energy: -158.532997 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -543.597613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597613 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.575 local terms energy: -144.255288 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -21.172 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: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -542.718315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.718315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718315 (E_RNA) where: Base-Base interactions energy: -390.074 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.018 local terms energy: -152.625799 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -550.740405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740405 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.124 local terms energy: -154.362480 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -447.554338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.554338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.554338 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -121.303 Base-Backbone interact. energy: 0.755 local terms energy: -128.553437 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -438.197566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.197566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.197566 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -122.273 Base-Backbone interact. energy: -1.617 local terms energy: -126.733851 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -27.756 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: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -340.586699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.586699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.586699 (E_RNA) where: Base-Base interactions energy: -218.164 where: short stacking energy: -96.676 Base-Backbone interact. energy: -0.335 local terms energy: -122.087944 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -260.148468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.148468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.148468 (E_RNA) where: Base-Base interactions energy: -157.267 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.385 local terms energy: -102.496944 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -9.594 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: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -126.128492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.128492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.128492 (E_RNA) where: Base-Base interactions energy: -41.043 where: short stacking energy: -36.002 Base-Backbone interact. energy: 0.331 local terms energy: -85.416358 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -0.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -575.591403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.591403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591403 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.011 local terms energy: -165.877017 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -553.106805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.106805 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.195 local terms energy: -152.377732 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.538 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -549.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.171839 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.047 local terms energy: -156.934295 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.599 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -543.576947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.576947 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.157 local terms energy: -155.740974 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -542.917231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.917231 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -156.733660 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.706 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: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -476.874551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.874551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874551 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -132.497 Base-Backbone interact. energy: 0.137 local terms energy: -125.012294 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -447.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.233259 (E_RNA) where: Base-Base interactions energy: -319.619 where: short stacking energy: -113.446 Base-Backbone interact. energy: 0.886 local terms energy: -128.500367 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -333.111286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.111286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.111286 (E_RNA) where: Base-Base interactions energy: -213.815 where: short stacking energy: -107.348 Base-Backbone interact. energy: -1.642 local terms energy: -117.654568 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -28.576 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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -249.756489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.756489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.756489 (E_RNA) where: Base-Base interactions energy: -145.442 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.506 local terms energy: -103.808248 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -12.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -126.248633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.248633 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -33.878 Base-Backbone interact. energy: -0.103 local terms energy: -77.308706 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: 7.820 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -567.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091529 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.478395 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -559.323203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323203 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.680 local terms energy: -154.494300 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.104 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: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -546.407342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.407342 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.136 local terms energy: -152.445002 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -555.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694863 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.005 local terms energy: -156.847720 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -544.816456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.816456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816456 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.327 local terms energy: -151.734963 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -464.276127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.276127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.276127 (E_RNA) where: Base-Base interactions energy: -335.808 where: short stacking energy: -126.690 Base-Backbone interact. energy: 1.004 local terms energy: -129.472062 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -449.940752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.940752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.940752 (E_RNA) where: Base-Base interactions energy: -320.049 where: short stacking energy: -122.510 Base-Backbone interact. energy: 1.410 local terms energy: -131.301990 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -30.485 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -267.212451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.212451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.212451 (E_RNA) where: Base-Base interactions energy: -165.815 where: short stacking energy: -78.119 Base-Backbone interact. energy: -0.376 local terms energy: -101.022402 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -12.014 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -299.675658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675658 (E_RNA) where: Base-Base interactions energy: -187.901 where: short stacking energy: -80.790 Base-Backbone interact. energy: 0.626 local terms energy: -114.611162 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -18.114 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -146.458591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.458591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.458591 (E_RNA) where: Base-Base interactions energy: -56.372 where: short stacking energy: -34.240 Base-Backbone interact. energy: 0.515 local terms energy: -90.601852 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -574.675777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675777 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.002 local terms energy: -170.383559 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.922 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -568.020407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020407 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.008 local terms energy: -167.535667 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -564.168987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168987 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.161 local terms energy: -164.436184 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -543.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609510 (E_RNA) where: Base-Base interactions energy: -393.841 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.055 local terms energy: -149.713345 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -539.505277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.505277 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.001 local terms energy: -151.010527 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.233 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -448.613861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.613861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.613861 (E_RNA) where: Base-Base interactions energy: -321.508 where: short stacking energy: -122.441 Base-Backbone interact. energy: -1.481 local terms energy: -125.625445 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -431.452705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.452705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.452705 (E_RNA) where: Base-Base interactions energy: -309.277 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.295 local terms energy: -122.885666 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -267.965370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.965370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.965370 (E_RNA) where: Base-Base interactions energy: -168.342 where: short stacking energy: -61.534 Base-Backbone interact. energy: -0.925 local terms energy: -98.698183 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -300.795128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.795128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.795128 (E_RNA) where: Base-Base interactions energy: -193.111 where: short stacking energy: -77.415 Base-Backbone interact. energy: -0.419 local terms energy: -107.477850 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.852 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: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -129.076815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.076815 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -33.440 Base-Backbone interact. energy: 0.087 local terms energy: -82.144832 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: 2.263 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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -568.942968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942968 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.494 local terms energy: -170.991668 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.115 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: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -565.650142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.650142 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.206160 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -556.776874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.776874 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.132 local terms energy: -156.557490 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -531.874325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.874325 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.005 local terms energy: -150.892398 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.428 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -539.943887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943887 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.214 local terms energy: -152.647730 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -19.793 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: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -447.170038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.170038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.170038 (E_RNA) where: Base-Base interactions energy: -320.408 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.378 local terms energy: -126.384632 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.883 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -457.214700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.214700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.214700 (E_RNA) where: Base-Base interactions energy: -328.572 where: short stacking energy: -131.461 Base-Backbone interact. energy: -0.964 local terms energy: -127.678124 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -273.122772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.122772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122772 (E_RNA) where: Base-Base interactions energy: -178.896 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.110 local terms energy: -94.116723 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -12.899 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -307.988392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.988392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.988392 (E_RNA) where: Base-Base interactions energy: -210.549 where: short stacking energy: -87.146 Base-Backbone interact. energy: 1.145 local terms energy: -101.144387 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -128.291438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.291438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.291438 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -25.205 Base-Backbone interact. energy: 0.270 local terms energy: -90.205933 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -575.984997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.984997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984997 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.149 local terms energy: -161.704723 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -559.505565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505565 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -148.720697 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -18.048 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: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -554.541702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.541702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.541702 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.001 local terms energy: -152.303813 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -545.190829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.190829 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.007 local terms energy: -151.943671 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.863 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -539.329685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.329685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329685 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.006 local terms energy: -153.970058 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -13.764 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -448.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100565 (E_RNA) where: Base-Base interactions energy: -322.691 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.273 local terms energy: -125.136710 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -451.282647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.282647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.282647 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -119.967 Base-Backbone interact. energy: 0.876 local terms energy: -118.317203 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -27.057 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -300.235523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.235523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.235523 (E_RNA) where: Base-Base interactions energy: -185.258 where: short stacking energy: -80.816 Base-Backbone interact. energy: 0.341 local terms energy: -115.318345 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -297.487631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.487631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.487631 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.387 local terms energy: -116.885952 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -115.029399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.029399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.029399 (E_RNA) where: Base-Base interactions energy: -37.913 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.201 local terms energy: -76.915736 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -571.627301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.627301 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.008 local terms energy: -162.478505 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -556.049050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049050 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.003 local terms energy: -159.981413 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -560.077291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077291 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.001 local terms energy: -152.818460 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -49.107 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -548.087406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087406 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.014 local terms energy: -152.047948 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -536.390632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390632 (E_RNA) where: Base-Base interactions energy: -381.072 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.011 local terms energy: -155.308054 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -458.235253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.235253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.235253 (E_RNA) where: Base-Base interactions energy: -326.002 where: short stacking energy: -123.731 Base-Backbone interact. energy: 0.078 local terms energy: -132.588859 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -444.254479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.254479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.254479 (E_RNA) where: Base-Base interactions energy: -323.217 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.829 local terms energy: -120.208593 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -303.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705791 (E_RNA) where: Base-Base interactions energy: -196.101 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.266 local terms energy: -107.338095 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -24.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -240.387511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.387511 (E_RNA) where: Base-Base interactions energy: -145.131 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.398 local terms energy: -94.859259 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -10.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -138.400668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.400668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.400668 (E_RNA) where: Base-Base interactions energy: -45.285 where: short stacking energy: -35.772 Base-Backbone interact. energy: -0.272 local terms energy: -93.057186 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.851 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: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -569.785380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.785380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785380 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.007 local terms energy: -164.623126 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -53.939 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -550.015681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.015681 (E_RNA) where: Base-Base interactions energy: -396.044 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.336 local terms energy: -153.635124 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -554.794673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794673 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.007 local terms energy: -160.519873 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -544.035209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.035209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.035209 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.028 local terms energy: -151.775653 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -533.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.386052 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -137.475 Base-Backbone interact. energy: -0.613 local terms energy: -153.108559 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -428.293618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.293618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.293618 (E_RNA) where: Base-Base interactions energy: -307.928 where: short stacking energy: -118.651 Base-Backbone interact. energy: 0.069 local terms energy: -120.434989 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -453.910289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.910289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910289 (E_RNA) where: Base-Base interactions energy: -328.334 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.243 local terms energy: -125.332939 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -308.847390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.847390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.847390 (E_RNA) where: Base-Base interactions energy: -196.320 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.167 local terms energy: -112.360376 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -261.916545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.916545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.916545 (E_RNA) where: Base-Base interactions energy: -157.034 where: short stacking energy: -66.572 Base-Backbone interact. energy: -1.593 local terms energy: -103.888559 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -137.806602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.806602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.806602 (E_RNA) where: Base-Base interactions energy: -53.049 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.950 local terms energy: -84.431649 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -570.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.338368 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.046 local terms energy: -161.391337 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -558.849347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.849347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.849347 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.092446 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -545.785058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.785058 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.001 local terms energy: -150.357042 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -545.685986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685986 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.001 local terms energy: -155.926090 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -537.612232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.612232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.612232 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.233 local terms energy: -149.241077 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.735 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -460.710865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710865 (E_RNA) where: Base-Base interactions energy: -333.404 where: short stacking energy: -130.858 Base-Backbone interact. energy: 1.214 local terms energy: -128.520269 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -439.090548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.090548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.090548 (E_RNA) where: Base-Base interactions energy: -316.030 where: short stacking energy: -118.970 Base-Backbone interact. energy: 1.486 local terms energy: -124.546756 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -303.809522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809522 (E_RNA) where: Base-Base interactions energy: -191.295 where: short stacking energy: -93.018 Base-Backbone interact. energy: -0.177 local terms energy: -112.337590 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -13.501 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -275.976914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.976914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.976914 (E_RNA) where: Base-Base interactions energy: -182.754 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.623 local terms energy: -92.600413 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -119.642138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.642138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.642138 (E_RNA) where: Base-Base interactions energy: -30.806 where: short stacking energy: -25.714 Base-Backbone interact. energy: -1.109 local terms energy: -87.727536 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.638 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -565.273048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.273048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273048 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.009 local terms energy: -166.777881 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -568.857702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.857702 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -164.449678 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -543.419241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419241 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.022 local terms energy: -149.824335 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -542.378534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378534 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.014 local terms energy: -146.105486 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -542.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466725 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.414 local terms energy: -150.866153 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.347 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: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -461.450337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.450337 (E_RNA) where: Base-Base interactions energy: -323.887 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.455 local terms energy: -137.108230 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -35.720 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: 404 Temperature: 1.200000 Total energy: -444.021030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.021030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.021030 (E_RNA) where: Base-Base interactions energy: -322.763 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.479 local terms energy: -120.778178 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -304.368462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.368462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.368462 (E_RNA) where: Base-Base interactions energy: -193.604 where: short stacking energy: -81.715 Base-Backbone interact. energy: -1.013 local terms energy: -109.751451 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -274.164876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.164876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.164876 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.829 local terms energy: -93.010734 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -16.417 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -122.278183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.278183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.278183 (E_RNA) where: Base-Base interactions energy: -40.911 where: short stacking energy: -31.495 Base-Backbone interact. energy: 1.858 local terms energy: -83.296860 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: 10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -577.584183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584183 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.009 local terms energy: -163.399567 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -53.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -563.322435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322435 (E_RNA) where: Base-Base interactions energy: -401.190 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.000 local terms energy: -162.132500 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -556.264313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264313 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.013 local terms energy: -159.719816 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -547.000477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.000477 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.491 local terms energy: -162.371004 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -536.968785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.968785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.968785 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -151.527 Base-Backbone interact. energy: 0.635 local terms energy: -156.864836 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -448.307584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.307584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.307584 (E_RNA) where: Base-Base interactions energy: -309.185 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.560 local terms energy: -138.562449 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -459.574564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.574564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.574564 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -119.398 Base-Backbone interact. energy: 0.677 local terms energy: -138.437442 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -314.721753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.721753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.721753 (E_RNA) where: Base-Base interactions energy: -204.859 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.120 local terms energy: -110.239634 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -270.231519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.231519 (E_RNA) where: Base-Base interactions energy: -176.309 where: short stacking energy: -73.849 Base-Backbone interact. energy: 2.137 local terms energy: -96.059967 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -136.621332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.621332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.621332 (E_RNA) where: Base-Base interactions energy: -51.644 where: short stacking energy: -39.557 Base-Backbone interact. energy: 1.941 local terms energy: -86.918703 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: 3.199 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: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -553.062646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062646 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.480 local terms energy: -155.852883 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -45.002 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -565.417678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.417678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417678 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.325882 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -28.765 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: 406 Temperature: 1.000000 Total energy: -554.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772098 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.001 local terms energy: -156.828794 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.071 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -552.087198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.087198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087198 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.972 local terms energy: -154.416259 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.713 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: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -541.756136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.756136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.756136 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.011 local terms energy: -151.175281 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -463.755540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.755540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.755540 (E_RNA) where: Base-Base interactions energy: -330.699 where: short stacking energy: -123.443 Base-Backbone interact. energy: -1.548 local terms energy: -131.508764 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -465.900786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.900786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.900786 (E_RNA) where: Base-Base interactions energy: -335.562 where: short stacking energy: -122.403 Base-Backbone interact. energy: -0.973 local terms energy: -129.366064 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -295.578959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.578959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.578959 (E_RNA) where: Base-Base interactions energy: -185.214 where: short stacking energy: -86.006 Base-Backbone interact. energy: -0.408 local terms energy: -110.064881 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -256.090346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.090346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.090346 (E_RNA) where: Base-Base interactions energy: -164.132 where: short stacking energy: -72.966 Base-Backbone interact. energy: -0.269 local terms energy: -91.688864 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -126.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.551867 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -28.433 Base-Backbone interact. energy: -1.232 local terms energy: -91.037928 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -559.622632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.622632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622632 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.001 local terms energy: -159.479034 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -565.520530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.520530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520530 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.010 local terms energy: -155.273400 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -551.057351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057351 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.124 local terms energy: -157.734269 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -542.283847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283847 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.008 local terms energy: -156.055612 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -540.410219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.410219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.410219 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.065 local terms energy: -151.397137 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -46.009 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: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -457.255061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.255061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.255061 (E_RNA) where: Base-Base interactions energy: -318.841 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.641 local terms energy: -137.773197 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -458.926183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.926183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.926183 (E_RNA) where: Base-Base interactions energy: -326.113 where: short stacking energy: -127.154 Base-Backbone interact. energy: 0.496 local terms energy: -133.309006 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -300.973773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.973773 (E_RNA) where: Base-Base interactions energy: -196.171 where: short stacking energy: -85.882 Base-Backbone interact. energy: 0.193 local terms energy: -104.995316 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -231.279082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.279082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.279082 (E_RNA) where: Base-Base interactions energy: -129.618 where: short stacking energy: -62.460 Base-Backbone interact. energy: 0.165 local terms energy: -101.825975 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -9.009 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -144.210493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.210493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.210493 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -30.012 Base-Backbone interact. energy: -1.264 local terms energy: -91.587461 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -569.233990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233990 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -159.474 Base-Backbone interact. energy: 0.111 local terms energy: -166.079167 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -558.347991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347991 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.045 local terms energy: -162.647100 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.787 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: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -555.478605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.478605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478605 (E_RNA) where: Base-Base interactions energy: -398.381 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.010 local terms energy: -157.705040 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -20.976 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: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -542.623858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623858 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -153.007 Base-Backbone interact. energy: -0.203 local terms energy: -144.847023 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -541.198402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.198402 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -154.410 Base-Backbone interact. energy: 0.023 local terms energy: -153.465456 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.598 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -459.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326592 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -130.133 Base-Backbone interact. energy: 0.016 local terms energy: -132.972471 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -28.907 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: 408 Temperature: 1.200000 Total energy: -448.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.868387 (E_RNA) where: Base-Base interactions energy: -326.770 where: short stacking energy: -124.120 Base-Backbone interact. energy: 3.712 local terms energy: -125.809892 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -32.259 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -298.045285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.045285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.045285 (E_RNA) where: Base-Base interactions energy: -191.738 where: short stacking energy: -94.286 Base-Backbone interact. energy: -0.650 local terms energy: -105.657060 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -257.326186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.326186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.326186 (E_RNA) where: Base-Base interactions energy: -155.965 where: short stacking energy: -64.333 Base-Backbone interact. energy: -1.257 local terms energy: -100.103421 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -156.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.059603 (E_RNA) where: Base-Base interactions energy: -72.619 where: short stacking energy: -34.810 Base-Backbone interact. energy: -1.044 local terms energy: -83.952335 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -566.663765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663765 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.269 local terms energy: -164.999212 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.478 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -564.763150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763150 (E_RNA) where: Base-Base interactions energy: -404.036 where: short stacking energy: -155.600 Base-Backbone interact. energy: 0.112 local terms energy: -160.839064 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.431 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -565.035722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035722 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.002 local terms energy: -168.443781 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -531.727630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.727630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727630 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -141.890 Base-Backbone interact. energy: -0.005 local terms energy: -155.534505 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -17.771 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -525.611477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.611477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.611477 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -150.361 Base-Backbone interact. energy: -1.175 local terms energy: -135.678489 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.484 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -448.866639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.866639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.866639 (E_RNA) where: Base-Base interactions energy: -323.588 where: short stacking energy: -122.394 Base-Backbone interact. energy: 0.495 local terms energy: -125.773839 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -25.698 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -459.433370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.433370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.433370 (E_RNA) where: Base-Base interactions energy: -335.841 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.453 local terms energy: -123.139648 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -291.822404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.822404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.822404 (E_RNA) where: Base-Base interactions energy: -181.685 where: short stacking energy: -72.540 Base-Backbone interact. energy: -0.036 local terms energy: -110.101289 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -248.107884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.107884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.107884 (E_RNA) where: Base-Base interactions energy: -162.086 where: short stacking energy: -73.386 Base-Backbone interact. energy: -1.000 local terms energy: -85.021163 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -145.368368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.368368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.368368 (E_RNA) where: Base-Base interactions energy: -53.403 where: short stacking energy: -36.916 Base-Backbone interact. energy: -0.232 local terms energy: -91.733681 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -573.169511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.169511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169511 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.044 local terms energy: -161.186716 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -563.265764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.265764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265764 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.190 local terms energy: -162.344261 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -548.940288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940288 (E_RNA) where: Base-Base interactions energy: -392.776 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.001 local terms energy: -156.163793 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.844 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -548.060844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.060844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060844 (E_RNA) where: Base-Base interactions energy: -384.371 where: short stacking energy: -147.448 Base-Backbone interact. energy: 0.007 local terms energy: -163.697335 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.783 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -549.531897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531897 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.005 local terms energy: -155.859221 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -459.583477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.583477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.583477 (E_RNA) where: Base-Base interactions energy: -335.294 where: short stacking energy: -122.032 Base-Backbone interact. energy: -0.228 local terms energy: -124.061589 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -466.138330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.138330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138330 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -132.050 Base-Backbone interact. energy: 1.040 local terms energy: -134.729848 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -305.155630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.155630 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -89.460 Base-Backbone interact. energy: 0.302 local terms energy: -99.309572 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -260.627249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.627249 (E_RNA) where: Base-Base interactions energy: -154.463 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.381 local terms energy: -105.783487 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -15.661 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -139.766618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.766618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.766618 (E_RNA) where: Base-Base interactions energy: -68.158 where: short stacking energy: -30.373 Base-Backbone interact. energy: 5.602 local terms energy: -77.210762 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -578.455128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.455128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455128 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.004 local terms energy: -165.405693 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.407 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -558.168925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168925 (E_RNA) where: Base-Base interactions energy: -396.982 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.004 local terms energy: -161.183067 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -562.183902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.183902 (E_RNA) where: Base-Base interactions energy: -403.567 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.271 local terms energy: -158.346409 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.425 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -539.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.209795 (E_RNA) where: Base-Base interactions energy: -384.507 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.053 local terms energy: -154.649844 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -536.732847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.732847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.732847 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.065 local terms energy: -147.055418 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -454.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.884447 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -126.770 Base-Backbone interact. energy: -0.522 local terms energy: -125.569677 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -29.726 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: 411 Temperature: 1.200000 Total energy: -454.873104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873104 (E_RNA) where: Base-Base interactions energy: -326.192 where: short stacking energy: -125.293 Base-Backbone interact. energy: 0.141 local terms energy: -128.822615 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.358 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -282.919123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.919123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.919123 (E_RNA) where: Base-Base interactions energy: -179.139 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.004 local terms energy: -103.775799 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -244.707037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.707037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.707037 (E_RNA) where: Base-Base interactions energy: -144.759 where: short stacking energy: -71.685 Base-Backbone interact. energy: -0.431 local terms energy: -99.516943 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -15.853 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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -136.958409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.958409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.958409 (E_RNA) where: Base-Base interactions energy: -54.571 where: short stacking energy: -47.191 Base-Backbone interact. energy: -0.311 local terms energy: -82.076397 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -3.250 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: 412 Temperature: 0.900000 Total energy: -571.426023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.426023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426023 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.232 local terms energy: -165.577971 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -562.225612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225612 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -157.364 Base-Backbone interact. energy: 0.557 local terms energy: -160.962332 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.522 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -546.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.347710 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.620 local terms energy: -151.606435 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.414 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: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -536.738642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738642 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.204 local terms energy: -149.302684 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -533.071701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.071701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.071701 (E_RNA) where: Base-Base interactions energy: -378.227 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.219 local terms energy: -154.625910 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -466.910677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.910677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.910677 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -130.432 Base-Backbone interact. energy: 0.123 local terms energy: -121.154823 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -445.877573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.877573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.877573 (E_RNA) where: Base-Base interactions energy: -314.919 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.691 local terms energy: -130.267759 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -307.175823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.175823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.175823 (E_RNA) where: Base-Base interactions energy: -197.008 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.990 local terms energy: -109.184836 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -243.707679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.707679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.707679 (E_RNA) where: Base-Base interactions energy: -132.814 where: short stacking energy: -53.466 Base-Backbone interact. energy: -0.332 local terms energy: -110.561103 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -133.374987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.374987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.374987 (E_RNA) where: Base-Base interactions energy: -42.800 where: short stacking energy: -43.149 Base-Backbone interact. energy: -0.820 local terms energy: -89.755059 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -564.514281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514281 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -156.624 Base-Backbone interact. energy: -1.271 local terms energy: -173.068531 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -52.020 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -566.517982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517982 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -165.783512 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.999 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: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -556.117529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.117529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117529 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -160.256 Base-Backbone interact. energy: -0.059 local terms energy: -166.664289 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -544.741771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.741771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741771 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.293 local terms energy: -148.995537 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -532.592042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592042 (E_RNA) where: Base-Base interactions energy: -385.960 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.328 local terms energy: -146.303834 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -477.206055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.206055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.206055 (E_RNA) where: Base-Base interactions energy: -346.688 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.956 local terms energy: -129.562224 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -439.889814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.889814 (E_RNA) where: Base-Base interactions energy: -324.803 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.442 local terms energy: -114.644659 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -30.087 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: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -284.852198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.852198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.852198 (E_RNA) where: Base-Base interactions energy: -170.067 where: short stacking energy: -75.853 Base-Backbone interact. energy: -0.659 local terms energy: -114.126149 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -236.092422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.092422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.092422 (E_RNA) where: Base-Base interactions energy: -131.791 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.936 local terms energy: -104.077242 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -137.834348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.834348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.834348 (E_RNA) where: Base-Base interactions energy: -55.467 where: short stacking energy: -38.745 Base-Backbone interact. energy: 0.324 local terms energy: -82.690561 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -11.218 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: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -577.377282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.377282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377282 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.412 local terms energy: -163.195383 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -560.534981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.534981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534981 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -154.145 Base-Backbone interact. energy: -1.056 local terms energy: -155.251147 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.106 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -545.931220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931220 (E_RNA) where: Base-Base interactions energy: -401.644 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.005 local terms energy: -144.911456 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -553.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687975 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.001 local terms energy: -163.684437 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.205 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -532.087669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.087669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.087669 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.004 local terms energy: -139.593533 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -491.677985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.677985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677985 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.256 local terms energy: -133.015899 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -34.324 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -452.319860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.319860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.319860 (E_RNA) where: Base-Base interactions energy: -343.558 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.023 local terms energy: -108.739274 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -289.258729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.258729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.258729 (E_RNA) where: Base-Base interactions energy: -176.916 where: short stacking energy: -69.616 Base-Backbone interact. energy: 0.024 local terms energy: -112.367395 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -239.399390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.399390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.399390 (E_RNA) where: Base-Base interactions energy: -143.188 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.425 local terms energy: -97.484807 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -121.301914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.301914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.301914 (E_RNA) where: Base-Base interactions energy: -38.413 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.065 local terms energy: -82.823726 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: 6.019 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -564.010370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010370 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.122 local terms energy: -160.232429 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.438 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -562.847033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847033 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.001 local terms energy: -159.130493 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.386 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -561.730994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.730994 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.006 local terms energy: -164.477055 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.077 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: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -541.914784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.914784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914784 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -152.293 Base-Backbone interact. energy: 0.817 local terms energy: -156.403859 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -21.935 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: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -541.604582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.604582 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -151.033 Base-Backbone interact. energy: -0.014 local terms energy: -156.027398 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -483.232676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232676 (E_RNA) where: Base-Base interactions energy: -346.047 where: short stacking energy: -135.810 Base-Backbone interact. energy: -1.447 local terms energy: -135.738107 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -440.581461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.581461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.581461 (E_RNA) where: Base-Base interactions energy: -320.482 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.963 local terms energy: -119.136942 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -28.238 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -271.990768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.990768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.990768 (E_RNA) where: Base-Base interactions energy: -173.056 where: short stacking energy: -69.759 Base-Backbone interact. energy: 0.899 local terms energy: -99.834359 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -255.334920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.334920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.334920 (E_RNA) where: Base-Base interactions energy: -166.415 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.303 local terms energy: -88.621439 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -142.958235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.958235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.958235 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.400 local terms energy: -91.512478 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -563.262412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262412 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.001 local terms energy: -153.162920 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.600 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: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -556.290181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.290181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290181 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.001 local terms energy: -151.541460 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -20.831 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: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -550.352663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352663 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.148 local terms energy: -162.561138 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -555.570660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.570660 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.124 local terms energy: -151.939820 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -534.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.836819 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.158 local terms energy: -152.987863 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -456.943241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.943241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.943241 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -119.199 Base-Backbone interact. energy: -1.158 local terms energy: -131.234815 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -29.319 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -461.422100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.422100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.422100 (E_RNA) where: Base-Base interactions energy: -332.211 where: short stacking energy: -132.420 Base-Backbone interact. energy: -1.487 local terms energy: -127.723702 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -262.932879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.932879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.932879 (E_RNA) where: Base-Base interactions energy: -161.606 where: short stacking energy: -78.205 Base-Backbone interact. energy: -1.660 local terms energy: -99.666136 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -249.470789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.470789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.470789 (E_RNA) where: Base-Base interactions energy: -151.897 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.339 local terms energy: -97.754648 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -126.430402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.430402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.430402 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -34.439 Base-Backbone interact. energy: -0.634 local terms energy: -87.238402 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 6.706 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -560.972841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.972841 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.000 local terms energy: -159.880586 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.540 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -559.942566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942566 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.126 local terms energy: -156.658826 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -557.383821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383821 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.001 local terms energy: -165.877976 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -44.665 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -538.503659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.503659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503659 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -157.002 Base-Backbone interact. energy: 0.020 local terms energy: -146.971999 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -534.085119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.085119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085119 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -152.600 Base-Backbone interact. energy: 0.119 local terms energy: -142.814242 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -466.826396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.826396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.826396 (E_RNA) where: Base-Base interactions energy: -329.901 where: short stacking energy: -125.404 Base-Backbone interact. energy: 1.195 local terms energy: -138.120107 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.763 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -449.020125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.020125 (E_RNA) where: Base-Base interactions energy: -319.575 where: short stacking energy: -123.026 Base-Backbone interact. energy: 2.234 local terms energy: -131.679304 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -306.568959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568959 (E_RNA) where: Base-Base interactions energy: -198.513 where: short stacking energy: -85.753 Base-Backbone interact. energy: 0.983 local terms energy: -109.039142 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.570 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -248.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.869626 (E_RNA) where: Base-Base interactions energy: -154.767 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.906 local terms energy: -93.197225 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -121.566131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.566131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.566131 (E_RNA) where: Base-Base interactions energy: -47.208 where: short stacking energy: -47.208 Base-Backbone interact. energy: -1.247 local terms energy: -73.110776 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: 3.654 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -569.634069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.634069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634069 (E_RNA) where: Base-Base interactions energy: -407.661 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -162.052560 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -558.739940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.739940 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.013 local terms energy: -155.586347 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -531.246336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.246336 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -146.168 Base-Backbone interact. energy: -0.099 local terms energy: -150.627407 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -45.286 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -538.450782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.450782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450782 (E_RNA) where: Base-Base interactions energy: -389.607 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.005 local terms energy: -149.219656 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -537.930863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.930863 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.001 local terms energy: -149.119499 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -468.723041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723041 (E_RNA) where: Base-Base interactions energy: -334.253 where: short stacking energy: -127.235 Base-Backbone interact. energy: 2.328 local terms energy: -136.798269 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -467.387110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.387110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.387110 (E_RNA) where: Base-Base interactions energy: -344.775 where: short stacking energy: -126.628 Base-Backbone interact. energy: 3.463 local terms energy: -126.074515 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -330.183710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.183710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.183710 (E_RNA) where: Base-Base interactions energy: -221.362 where: short stacking energy: -94.477 Base-Backbone interact. energy: 2.162 local terms energy: -110.983371 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -280.044184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.044184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.044184 (E_RNA) where: Base-Base interactions energy: -178.397 where: short stacking energy: -84.736 Base-Backbone interact. energy: 1.510 local terms energy: -103.157353 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -134.828058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.828058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.828058 (E_RNA) where: Base-Base interactions energy: -61.324 where: short stacking energy: -41.847 Base-Backbone interact. energy: 2.076 local terms energy: -75.579818 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -571.544734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.544734 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.002 local terms energy: -166.573701 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -570.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326797 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.599 local terms energy: -168.177181 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -540.237769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.237769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.237769 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.037 local terms energy: -142.993871 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -536.608599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.608599 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.293 local terms energy: -161.343293 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -535.048794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048794 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.008 local terms energy: -151.498494 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -457.749525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.749525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.749525 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -129.628 Base-Backbone interact. energy: 0.441 local terms energy: -126.233421 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.886 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -467.171887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.171887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.171887 (E_RNA) where: Base-Base interactions energy: -350.020 where: short stacking energy: -131.341 Base-Backbone interact. energy: 1.988 local terms energy: -119.139527 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -269.768518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.768518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.768518 (E_RNA) where: Base-Base interactions energy: -168.684 where: short stacking energy: -77.778 Base-Backbone interact. energy: 0.124 local terms energy: -101.207998 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -338.527525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.527525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527525 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -93.876 Base-Backbone interact. energy: -0.063 local terms energy: -123.712854 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -14.682 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -145.367013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.367013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.367013 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.652 local terms energy: -80.234402 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -6.889 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: 420 Temperature: 0.900000 Total energy: -582.131375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.131375 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.004 local terms energy: -171.439680 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.422 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -560.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.904727 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.579 local terms energy: -161.283224 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -544.753854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.753854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753854 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.088 local terms energy: -148.759289 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -537.340691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340691 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.577 local terms energy: -145.899998 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -532.671358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.671358 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.214 local terms energy: -147.158137 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -49.371 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: 420 Temperature: 1.150000 Total energy: -472.686490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.686490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.686490 (E_RNA) where: Base-Base interactions energy: -345.999 where: short stacking energy: -133.484 Base-Backbone interact. energy: 1.093 local terms energy: -127.781029 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -461.010711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.010711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.010711 (E_RNA) where: Base-Base interactions energy: -331.534 where: short stacking energy: -128.893 Base-Backbone interact. energy: -0.199 local terms energy: -129.277252 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -266.578063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.578063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.578063 (E_RNA) where: Base-Base interactions energy: -161.634 where: short stacking energy: -77.693 Base-Backbone interact. energy: 0.696 local terms energy: -105.640247 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -307.086132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.086132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.086132 (E_RNA) where: Base-Base interactions energy: -204.443 where: short stacking energy: -88.106 Base-Backbone interact. energy: -1.095 local terms energy: -101.547624 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -140.336290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.336290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.336290 (E_RNA) where: Base-Base interactions energy: -56.422 where: short stacking energy: -29.892 Base-Backbone interact. energy: -0.905 local terms energy: -83.009277 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -569.553449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553449 (E_RNA) where: Base-Base interactions energy: -400.025 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.241 local terms energy: -169.287538 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.796 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -551.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755806 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.049 local terms energy: -155.464731 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.474 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: 421 Temperature: 1.000000 Total energy: -555.590507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590507 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.790 local terms energy: -155.315372 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -542.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020076 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.044 local terms energy: -153.377249 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.276 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -534.875420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.875420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875420 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.002 local terms energy: -155.255131 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.219 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -458.413686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.413686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.413686 (E_RNA) where: Base-Base interactions energy: -332.932 where: short stacking energy: -126.818 Base-Backbone interact. energy: 0.448 local terms energy: -125.929520 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -30.815 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: 421 Temperature: 1.200000 Total energy: -441.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.061696 (E_RNA) where: Base-Base interactions energy: -309.358 where: short stacking energy: -123.346 Base-Backbone interact. energy: -0.927 local terms energy: -130.776721 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -317.342782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.342782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.342782 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.220 local terms energy: -114.084638 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -28.766 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -264.886967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.886967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.886967 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -80.403 Base-Backbone interact. energy: 0.442 local terms energy: -105.827599 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -132.371471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.371471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.371471 (E_RNA) where: Base-Base interactions energy: -57.522 where: short stacking energy: -39.055 Base-Backbone interact. energy: -0.630 local terms energy: -76.414699 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: 8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -572.730905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730905 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.001 local terms energy: -171.334853 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -549.975412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975412 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.006 local terms energy: -157.181987 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -18.708 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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -551.599179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599179 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.004 local terms energy: -151.981849 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -543.751344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.751344 (E_RNA) where: Base-Base interactions energy: -382.860 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.092 local terms energy: -160.799160 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -546.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.444731 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.002 local terms energy: -156.576849 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -445.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.267277 (E_RNA) where: Base-Base interactions energy: -318.502 where: short stacking energy: -120.284 Base-Backbone interact. energy: 0.827 local terms energy: -127.592398 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -30.672 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: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -445.279178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.279178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.279178 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.426 local terms energy: -119.902527 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -319.793587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.793587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.793587 (E_RNA) where: Base-Base interactions energy: -221.124 where: short stacking energy: -89.217 Base-Backbone interact. energy: -0.091 local terms energy: -98.579131 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -255.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.712340 (E_RNA) where: Base-Base interactions energy: -166.409 where: short stacking energy: -68.528 Base-Backbone interact. energy: 0.488 local terms energy: -89.791143 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -130.636132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.636132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.636132 (E_RNA) where: Base-Base interactions energy: -44.435 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.519 local terms energy: -85.682776 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -565.057017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057017 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.006 local terms energy: -159.377488 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -555.151909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.151909 (E_RNA) where: Base-Base interactions energy: -398.923 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.002 local terms energy: -156.227806 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -535.312823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312823 (E_RNA) where: Base-Base interactions energy: -390.408 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.050 local terms energy: -144.855391 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -538.911703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.911703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911703 (E_RNA) where: Base-Base interactions energy: -385.581 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.011 local terms energy: -155.333517 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -528.637914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.637914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637914 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.015 local terms energy: -145.827285 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -445.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.585615 (E_RNA) where: Base-Base interactions energy: -327.787 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.295 local terms energy: -117.503796 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -420.051803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.051803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.051803 (E_RNA) where: Base-Base interactions energy: -304.350 where: short stacking energy: -119.588 Base-Backbone interact. energy: -1.061 local terms energy: -114.643803 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -323.818200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.818200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.818200 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.448 local terms energy: -117.949343 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -259.067661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.067661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.067661 (E_RNA) where: Base-Base interactions energy: -157.990 where: short stacking energy: -73.069 Base-Backbone interact. energy: -0.706 local terms energy: -100.371235 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.422125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.422125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.422125 (E_RNA) where: Base-Base interactions energy: -48.447 where: short stacking energy: -26.245 Base-Backbone interact. energy: 0.217 local terms energy: -83.192076 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: 2.631 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -578.621221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.621221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621221 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.009 local terms energy: -172.913906 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -560.385324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385324 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.883 local terms energy: -155.828501 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -550.079413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079413 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.016 local terms energy: -149.622303 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.681 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -528.989299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.989299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989299 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.326 local terms energy: -154.395590 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.754 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: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -458.105010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.105010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.105010 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.486 local terms energy: -125.892653 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -527.293497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293497 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.009 local terms energy: -146.845806 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -426.356229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.356229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.356229 (E_RNA) where: Base-Base interactions energy: -301.159 where: short stacking energy: -111.901 Base-Backbone interact. energy: -1.481 local terms energy: -125.053620 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -317.299241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299241 (E_RNA) where: Base-Base interactions energy: -192.385 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.065 local terms energy: -124.849892 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -223.539912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.539912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.539912 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -59.807 Base-Backbone interact. energy: -1.654 local terms energy: -83.649856 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -129.076294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.076294 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -39.766 Base-Backbone interact. energy: -0.250 local terms energy: -79.614039 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -4.394 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -573.896011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.896011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.896011 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.019 local terms energy: -168.151231 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.964 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -563.601511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.601511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601511 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -163.304 Base-Backbone interact. energy: 1.871 local terms energy: -160.578735 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.246 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -556.011970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011970 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.007 local terms energy: -161.070435 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -528.911967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.911967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.911967 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.621 local terms energy: -145.237506 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -470.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.015748 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -128.659 Base-Backbone interact. energy: 0.944 local terms energy: -137.117900 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -525.394227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.394227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394227 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -152.313 Base-Backbone interact. energy: 1.806 local terms energy: -141.850572 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.385 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: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -415.482349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.482349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.482349 (E_RNA) where: Base-Base interactions energy: -296.591 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.281 local terms energy: -118.610371 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -302.852946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.852946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.852946 (E_RNA) where: Base-Base interactions energy: -199.044 where: short stacking energy: -89.116 Base-Backbone interact. energy: -0.371 local terms energy: -103.438012 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -273.090610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.090610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.090610 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -67.596 Base-Backbone interact. energy: -0.619 local terms energy: -79.809114 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -0.708 tors. eta vs tors. theta energy: -6.821 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: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -150.493160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.493160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.493160 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -38.963 Base-Backbone interact. energy: -0.387 local terms energy: -80.862378 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.989 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: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -573.097836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.097836 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.000 local terms energy: -171.465884 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -568.445334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445334 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.591 local terms energy: -164.743929 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -553.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583742 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.487 local terms energy: -151.692572 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -535.504305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.504305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.504305 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.377 local terms energy: -148.085345 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.748 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -534.354490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.354490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354490 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.219 local terms energy: -152.023152 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -25.431 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: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -463.725685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.725685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.725685 (E_RNA) where: Base-Base interactions energy: -329.450 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.154 local terms energy: -134.122276 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -425.229669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.229669 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.133 local terms energy: -125.126554 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -27.863 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: 426 Temperature: 1.250000 Total energy: -349.218615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.218615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.218615 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -90.025 Base-Backbone interact. energy: -0.108 local terms energy: -113.719200 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -299.001787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.001787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.001787 (E_RNA) where: Base-Base interactions energy: -195.645 where: short stacking energy: -76.547 Base-Backbone interact. energy: 0.053 local terms energy: -103.410050 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -134.683643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.683643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.683643 (E_RNA) where: Base-Base interactions energy: -60.025 where: short stacking energy: -35.820 Base-Backbone interact. energy: 0.340 local terms energy: -80.309097 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: 4.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -573.358695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358695 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.595 local terms energy: -171.835012 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -563.173912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.173912 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.250 local terms energy: -164.622548 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -562.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868267 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.042 local terms energy: -167.500594 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -543.969682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.969682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969682 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.003 local terms energy: -148.373251 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -538.652105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.652105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652105 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.049 local terms energy: -145.312185 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -449.482700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.482700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.482700 (E_RNA) where: Base-Base interactions energy: -327.299 where: short stacking energy: -123.017 Base-Backbone interact. energy: -1.052 local terms energy: -121.131698 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -29.424 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -400.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.405373 (E_RNA) where: Base-Base interactions energy: -289.708 where: short stacking energy: -107.396 Base-Backbone interact. energy: -1.114 local terms energy: -109.583565 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -343.210400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.210400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.210400 (E_RNA) where: Base-Base interactions energy: -231.271 where: short stacking energy: -100.865 Base-Backbone interact. energy: -0.916 local terms energy: -111.023637 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -265.370117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.370117 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.170 local terms energy: -100.958163 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -160.263514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.263514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.263514 (E_RNA) where: Base-Base interactions energy: -77.888 where: short stacking energy: -39.768 Base-Backbone interact. energy: 2.974 local terms energy: -85.349766 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 3.638 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -564.140621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140621 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.002 local terms energy: -163.894849 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.548 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -562.756505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756505 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.023 local terms energy: -158.597373 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -539.985895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.985895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985895 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.002 local terms energy: -145.564878 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -552.377075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.377075 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.122 local terms energy: -156.661672 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -526.437962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.437962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437962 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.001 local terms energy: -146.389570 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -476.269112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.269112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.269112 (E_RNA) where: Base-Base interactions energy: -342.221 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.177 local terms energy: -133.871017 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -27.868 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -397.490929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.490929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490929 (E_RNA) where: Base-Base interactions energy: -281.673 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.610 local terms energy: -115.207638 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -24.523 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: 428 Temperature: 1.250000 Total energy: -340.838863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838863 (E_RNA) where: Base-Base interactions energy: -229.891 where: short stacking energy: -89.973 Base-Backbone interact. energy: -0.928 local terms energy: -110.019786 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -235.916462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.916462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.916462 (E_RNA) where: Base-Base interactions energy: -148.661 where: short stacking energy: -78.615 Base-Backbone interact. energy: -0.402 local terms energy: -86.853080 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -140.831908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831908 (E_RNA) where: Base-Base interactions energy: -66.776 where: short stacking energy: -36.450 Base-Backbone interact. energy: -0.595 local terms energy: -73.460793 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -572.795666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.795666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.795666 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -168.809699 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.788 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -557.035300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.035300 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.001 local terms energy: -168.851710 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -551.390018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.390018 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -154.255 Base-Backbone interact. energy: -0.000 local terms energy: -153.159498 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -553.831137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831137 (E_RNA) where: Base-Base interactions energy: -393.454 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.010 local terms energy: -160.366829 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -50.407 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -537.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940398 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.249 local terms energy: -144.077837 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.598 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: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -459.160031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.160031 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -122.991 Base-Backbone interact. energy: 1.099 local terms energy: -132.389294 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -33.266 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: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -400.257632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.257632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.257632 (E_RNA) where: Base-Base interactions energy: -292.331 where: short stacking energy: -108.725 Base-Backbone interact. energy: 0.221 local terms energy: -108.148096 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -340.700008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.700008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.700008 (E_RNA) where: Base-Base interactions energy: -225.505 where: short stacking energy: -94.203 Base-Backbone interact. energy: -1.868 local terms energy: -113.327016 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -219.088662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.088662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.088662 (E_RNA) where: Base-Base interactions energy: -121.669 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.402 local terms energy: -99.036495 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -121.658341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.658341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.658341 (E_RNA) where: Base-Base interactions energy: -37.873 where: short stacking energy: -24.271 Base-Backbone interact. energy: -0.736 local terms energy: -83.049575 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: 4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -560.447049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.447049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447049 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.002 local terms energy: -169.312403 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -568.150951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150951 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.056 local terms energy: -167.196964 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -24.117 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: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -552.742075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742075 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.038 local terms energy: -160.503298 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.426 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: 430 Temperature: 1.050000 Total energy: -538.727469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.727469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727469 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.929341 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -472.173910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173910 (E_RNA) where: Base-Base interactions energy: -336.711 where: short stacking energy: -124.043 Base-Backbone interact. energy: 0.653 local terms energy: -136.115829 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -527.310059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.310059 (E_RNA) where: Base-Base interactions energy: -378.872 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.001 local terms energy: -148.581283 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -17.666 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: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -346.378159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.378159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.378159 (E_RNA) where: Base-Base interactions energy: -234.912 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.646 local terms energy: -110.820197 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -24.037 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -410.595845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.595845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.595845 (E_RNA) where: Base-Base interactions energy: -312.141 where: short stacking energy: -112.002 Base-Backbone interact. energy: 2.620 local terms energy: -101.075587 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -232.567824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.567824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.567824 (E_RNA) where: Base-Base interactions energy: -142.192 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.705 local terms energy: -89.670350 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -124.212619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.212619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.212619 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -34.526 Base-Backbone interact. energy: -1.707 local terms energy: -71.957359 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -564.348272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348272 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.002 local terms energy: -159.676982 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -27.833 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: 431 Temperature: 0.950000 Total energy: -563.185465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.185465 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.019 local terms energy: -163.601996 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -561.566058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566058 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.001 local terms energy: -161.197883 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -539.781784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.781784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.781784 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.282 local terms energy: -148.830995 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -449.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.855478 (E_RNA) where: Base-Base interactions energy: -324.759 where: short stacking energy: -131.035 Base-Backbone interact. energy: 1.153 local terms energy: -126.249824 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -523.988247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.988247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.988247 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.001 local terms energy: -147.304553 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -43.065 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: 431 Temperature: 1.200000 Total energy: -343.016432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.016432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.016432 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -97.506 Base-Backbone interact. energy: -0.316 local terms energy: -112.760555 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -389.070769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.070769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.070769 (E_RNA) where: Base-Base interactions energy: -286.693 where: short stacking energy: -104.473 Base-Backbone interact. energy: -1.342 local terms energy: -101.035974 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -239.205704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.205704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.205704 (E_RNA) where: Base-Base interactions energy: -137.720 where: short stacking energy: -69.084 Base-Backbone interact. energy: 0.075 local terms energy: -102.507882 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -125.700816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.700816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700816 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -39.565 Base-Backbone interact. energy: -0.339 local terms energy: -77.879611 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: 6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -564.954019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954019 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.004 local terms energy: -164.781838 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.982 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: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -561.671532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.671532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671532 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.284 local terms energy: -167.809644 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -556.080543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080543 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.014 local terms energy: -159.390400 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -47.794 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -549.421111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421111 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.002 local terms energy: -161.644331 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.910 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -523.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709850 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -147.647 Base-Backbone interact. energy: -0.328 local terms energy: -139.668208 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -444.998070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.998070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.998070 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -122.969 Base-Backbone interact. energy: 2.819 local terms energy: -129.712037 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.724 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -404.333635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.333635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.333635 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -113.595 Base-Backbone interact. energy: 1.150 local terms energy: -108.898251 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -28.145 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -333.302772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.302772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.302772 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -95.061 Base-Backbone interact. energy: 0.197 local terms energy: -113.730334 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -22.926 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: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -244.655956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.655956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.655956 (E_RNA) where: Base-Base interactions energy: -139.114 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.885 local terms energy: -104.656749 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -129.005003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.005003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.005003 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.266 local terms energy: -88.892305 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -568.653416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653416 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.245 local terms energy: -166.099648 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.618 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: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -559.752041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752041 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.576 local terms energy: -159.462231 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.473 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -559.568608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568608 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.386077 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.666 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: 433 Temperature: 1.050000 Total energy: -549.871633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.871633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871633 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.000 local terms energy: -159.292804 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -534.224426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.224426 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.007 local terms energy: -150.485667 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -442.960349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.960349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.960349 (E_RNA) where: Base-Base interactions energy: -306.745 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.662 local terms energy: -135.553243 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -410.417523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.417523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.417523 (E_RNA) where: Base-Base interactions energy: -288.538 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.514 local terms energy: -121.365199 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -334.732907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.732907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.732907 (E_RNA) where: Base-Base interactions energy: -217.659 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.766 local terms energy: -116.308490 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -26.355 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: 433 Temperature: 1.300000 Total energy: -229.833129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.833129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.833129 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -75.908 Base-Backbone interact. energy: 3.964 local terms energy: -92.275356 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -8.316 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -143.347551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.347551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.347551 (E_RNA) where: Base-Base interactions energy: -51.647 where: short stacking energy: -39.652 Base-Backbone interact. energy: -0.387 local terms energy: -91.313512 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.880 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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -563.098342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098342 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.004 local terms energy: -155.049769 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -549.960689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960689 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.042 local terms energy: -160.159952 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -557.735426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735426 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.081 local terms energy: -156.148758 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -542.902375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.902375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.902375 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.342 local terms energy: -146.046043 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -533.714618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.714618 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.009 local terms energy: -144.750748 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -452.991625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.991625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.991625 (E_RNA) where: Base-Base interactions energy: -323.650 where: short stacking energy: -128.154 Base-Backbone interact. energy: 2.483 local terms energy: -131.823865 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -345.046573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.046573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.046573 (E_RNA) where: Base-Base interactions energy: -219.014 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.290 local terms energy: -125.742184 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -405.432196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.432196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432196 (E_RNA) where: Base-Base interactions energy: -285.855 where: short stacking energy: -98.016 Base-Backbone interact. energy: -1.051 local terms energy: -118.526571 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -19.166 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: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -232.298424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.298424 (E_RNA) where: Base-Base interactions energy: -142.398 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.272 local terms energy: -89.628923 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -141.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.584219 (E_RNA) where: Base-Base interactions energy: -57.352 where: short stacking energy: -42.713 Base-Backbone interact. energy: -0.219 local terms energy: -84.013077 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -6.017 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -556.839630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839630 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.165 local terms energy: -158.774550 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -560.890292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890292 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.218 local terms energy: -160.407608 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -546.639162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639162 (E_RNA) where: Base-Base interactions energy: -392.277 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.044 local terms energy: -154.317540 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.962 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -537.978565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.978565 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.011 local terms energy: -160.221229 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.671 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: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -538.575499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575499 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.097 local terms energy: -151.821195 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.685 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: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -468.852387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.852387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.852387 (E_RNA) where: Base-Base interactions energy: -336.165 where: short stacking energy: -126.802 Base-Backbone interact. energy: 1.914 local terms energy: -134.600907 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -374.032241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032241 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.148 local terms energy: -125.723855 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -30.177 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -379.990718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.990718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990718 (E_RNA) where: Base-Base interactions energy: -269.292 where: short stacking energy: -106.933 Base-Backbone interact. energy: -1.175 local terms energy: -109.524083 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -254.976760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.976760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.976760 (E_RNA) where: Base-Base interactions energy: -160.471 where: short stacking energy: -69.514 Base-Backbone interact. energy: -1.231 local terms energy: -93.274192 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -122.442129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.442129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.442129 (E_RNA) where: Base-Base interactions energy: -42.934 where: short stacking energy: -41.549 Base-Backbone interact. energy: 0.069 local terms energy: -79.577714 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -573.852209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852209 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.123 local terms energy: -167.238369 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -26.759 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -547.902110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.902110 (E_RNA) where: Base-Base interactions energy: -391.553 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.001 local terms energy: -156.348762 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -554.162715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162715 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.003 local terms energy: -159.225374 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.994 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: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -543.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703170 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.018 local terms energy: -163.956578 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -537.702778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702778 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.245 local terms energy: -147.748866 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.489 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: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -446.615273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.615273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.615273 (E_RNA) where: Base-Base interactions energy: -326.323 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.241 local terms energy: -120.051198 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -35.633 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: 436 Temperature: 1.200000 Total energy: -427.934796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.934796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.934796 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -124.594 Base-Backbone interact. energy: -2.039 local terms energy: -115.382288 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -357.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.767448 (E_RNA) where: Base-Base interactions energy: -238.805 where: short stacking energy: -89.802 Base-Backbone interact. energy: -0.068 local terms energy: -118.893640 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -265.384576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.384576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.384576 (E_RNA) where: Base-Base interactions energy: -147.228 where: short stacking energy: -67.510 Base-Backbone interact. energy: 0.132 local terms energy: -118.288449 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -116.012034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.012034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.012034 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -35.597 Base-Backbone interact. energy: -2.194 local terms energy: -77.820376 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -565.837339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837339 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.000 local terms energy: -163.734780 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -565.801341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.801341 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.001 local terms energy: -161.773071 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.852 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: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -549.929473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.929473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.929473 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.006 local terms energy: -153.586896 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.264 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -535.838956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.838956 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.289 local terms energy: -152.268865 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -538.367483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367483 (E_RNA) where: Base-Base interactions energy: -381.447 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.013 local terms energy: -157.414886 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -449.199638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.199638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.199638 (E_RNA) where: Base-Base interactions energy: -313.267 where: short stacking energy: -114.334 Base-Backbone interact. energy: 0.565 local terms energy: -136.496914 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -423.402779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.402779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.402779 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.984 local terms energy: -126.675382 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -383.127921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127921 (E_RNA) where: Base-Base interactions energy: -264.940 where: short stacking energy: -103.751 Base-Backbone interact. energy: -0.771 local terms energy: -117.416496 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -24.476 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -256.884182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.884182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.884182 (E_RNA) where: Base-Base interactions energy: -157.982 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.269 local terms energy: -98.633219 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -120.530682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.530682 (E_RNA) where: Base-Base interactions energy: -32.332 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.730 local terms energy: -87.469104 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -560.958576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.958576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958576 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.010 local terms energy: -163.023387 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -562.842574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842574 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.165 local terms energy: -161.077969 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -552.491930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.491930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.491930 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.576 local terms energy: -152.873908 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.326 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -550.145985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145985 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.001 local terms energy: -152.269147 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -541.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.911650 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.493 local terms energy: -150.768416 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.950 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: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -438.620046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.620046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.620046 (E_RNA) where: Base-Base interactions energy: -325.333 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.838 local terms energy: -112.449519 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -397.615755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.615755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.615755 (E_RNA) where: Base-Base interactions energy: -273.439 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.336 local terms energy: -123.840841 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -415.062542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.062542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.062542 (E_RNA) where: Base-Base interactions energy: -292.180 where: short stacking energy: -103.554 Base-Backbone interact. energy: 0.092 local terms energy: -122.974450 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -256.537263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.537263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.537263 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -67.461 Base-Backbone interact. energy: 0.284 local terms energy: -95.523681 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -120.357686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.357686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.357686 (E_RNA) where: Base-Base interactions energy: -50.946 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.913 local terms energy: -68.498312 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -551.731356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731356 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.147 local terms energy: -163.700110 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.439 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -556.147103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147103 (E_RNA) where: Base-Base interactions energy: -398.264 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.003 local terms energy: -157.880897 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -535.037613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.037613 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.009 local terms energy: -152.478791 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -533.273221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.273221 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -146.971 Base-Backbone interact. energy: -0.587 local terms energy: -151.878080 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -538.594874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594874 (E_RNA) where: Base-Base interactions energy: -384.438 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.001 local terms energy: -154.155024 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -27.022 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -444.857384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.857384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.857384 (E_RNA) where: Base-Base interactions energy: -316.371 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.133 local terms energy: -128.675889 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -357.660356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.660356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.660356 (E_RNA) where: Base-Base interactions energy: -248.833 where: short stacking energy: -99.497 Base-Backbone interact. energy: 0.060 local terms energy: -108.887170 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -415.788497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.788497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788497 (E_RNA) where: Base-Base interactions energy: -299.996 where: short stacking energy: -114.908 Base-Backbone interact. energy: 0.210 local terms energy: -116.002236 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -252.080984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.080984 (E_RNA) where: Base-Base interactions energy: -163.241 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.353 local terms energy: -88.486343 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -137.566391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.566391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.566391 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -38.287 Base-Backbone interact. energy: 1.952 local terms energy: -85.591991 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: 3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -576.444786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.444786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444786 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.294 local terms energy: -167.408851 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -547.061118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.061118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061118 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.042 local terms energy: -151.964413 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -546.020303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020303 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.015 local terms energy: -161.053644 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -540.403708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403708 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.032 local terms energy: -145.145520 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -535.825190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825190 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.417 local terms energy: -150.899053 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -43.418 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: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -415.131545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.131545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.131545 (E_RNA) where: Base-Base interactions energy: -304.132 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.445 local terms energy: -110.554929 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -380.731095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731095 (E_RNA) where: Base-Base interactions energy: -278.691 where: short stacking energy: -108.078 Base-Backbone interact. energy: 0.799 local terms energy: -102.838341 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -22.865 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -331.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.476306 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -87.328 Base-Backbone interact. energy: -0.071 local terms energy: -106.805855 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -25.832 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -267.257574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.257574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.257574 (E_RNA) where: Base-Base interactions energy: -155.806 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.039 local terms energy: -111.412239 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -134.221091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.221091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.221091 (E_RNA) where: Base-Base interactions energy: -48.084 where: short stacking energy: -31.237 Base-Backbone interact. energy: 0.139 local terms energy: -86.462223 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -560.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353865 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.015 local terms energy: -158.377163 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -553.315672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.315672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.315672 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.001 local terms energy: -150.155524 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.499 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: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -566.413984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413984 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.323 local terms energy: -171.589546 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.349 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -531.820543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.820543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.820543 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.001 local terms energy: -145.296428 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -541.586707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.586707 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -150.311 Base-Backbone interact. energy: -0.002 local terms energy: -154.758817 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -411.311099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311099 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.340 local terms energy: -110.057955 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -411.141323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.141323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.141323 (E_RNA) where: Base-Base interactions energy: -287.369 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.876 local terms energy: -122.896403 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -334.513573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.513573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.513573 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.761 local terms energy: -103.748333 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -20.328 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: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -254.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.600410 (E_RNA) where: Base-Base interactions energy: -165.264 where: short stacking energy: -74.131 Base-Backbone interact. energy: -0.880 local terms energy: -88.456476 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -157.424271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.424271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.424271 (E_RNA) where: Base-Base interactions energy: -84.910 where: short stacking energy: -44.710 Base-Backbone interact. energy: 0.742 local terms energy: -73.256345 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -1.079 tors. eta vs tors. theta energy: 1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -562.216327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216327 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.282 local terms energy: -162.427395 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -26.215 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -558.624873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.624873 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.002 local terms energy: -159.953209 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.046 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: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -545.886969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886969 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.003 local terms energy: -159.196892 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -542.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692671 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.680 local terms energy: -159.325113 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.392 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -551.818381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.818381 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.284 local terms energy: -158.864862 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.613 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -403.122733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.122733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.122733 (E_RNA) where: Base-Base interactions energy: -292.492 where: short stacking energy: -106.716 Base-Backbone interact. energy: 1.703 local terms energy: -112.334578 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -412.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.280898 (E_RNA) where: Base-Base interactions energy: -285.499 where: short stacking energy: -107.831 Base-Backbone interact. energy: 0.362 local terms energy: -127.144820 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -346.927016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.927016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.927016 (E_RNA) where: Base-Base interactions energy: -231.694 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.341 local terms energy: -119.031177 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -277.744626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.744626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.744626 (E_RNA) where: Base-Base interactions energy: -164.396 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.847 local terms energy: -112.501774 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -125.693086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693086 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -32.498 Base-Backbone interact. energy: -0.818 local terms energy: -91.348716 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -574.273038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.273038 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.004 local terms energy: -168.794008 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -562.068513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068513 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.007 local terms energy: -157.780024 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.224 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: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -550.283398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283398 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.003 local terms energy: -151.007585 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -527.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.549928 (E_RNA) where: Base-Base interactions energy: -390.689 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.002 local terms energy: -136.858486 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -42.938 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -546.720534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720534 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.361 local terms energy: -151.173164 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -420.161713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.161713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.161713 (E_RNA) where: Base-Base interactions energy: -290.226 where: short stacking energy: -103.176 Base-Backbone interact. energy: -1.864 local terms energy: -128.070905 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -24.185 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: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -380.627878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.627878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.627878 (E_RNA) where: Base-Base interactions energy: -270.614 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.705 local terms energy: -109.309352 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -26.142 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: 443 Temperature: 1.250000 Total energy: -289.866201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.866201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.866201 (E_RNA) where: Base-Base interactions energy: -173.866 where: short stacking energy: -84.348 Base-Backbone interact. energy: -0.253 local terms energy: -115.747765 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -345.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.218622 (E_RNA) where: Base-Base interactions energy: -225.839 where: short stacking energy: -87.326 Base-Backbone interact. energy: 0.369 local terms energy: -120.597985 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -121.727222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.727222 (E_RNA) where: Base-Base interactions energy: -53.471 where: short stacking energy: -26.873 Base-Backbone interact. energy: -0.564 local terms energy: -70.045420 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: 7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -574.594944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594944 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.002 local terms energy: -162.022113 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.724 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -566.859223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.859223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859223 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.239 local terms energy: -162.282734 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.681 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: 3.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -559.762188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.762188 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.002 local terms energy: -158.132529 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -532.313101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.313101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313101 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.003 local terms energy: -148.031085 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -552.044763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.044763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044763 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.009 local terms energy: -159.436279 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -434.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.551515 (E_RNA) where: Base-Base interactions energy: -307.248 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.147 local terms energy: -127.156316 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -30.822 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -413.265271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.265271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.265271 (E_RNA) where: Base-Base interactions energy: -293.174 where: short stacking energy: -113.552 Base-Backbone interact. energy: 0.240 local terms energy: -120.331598 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -30.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -292.001983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.001983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.001983 (E_RNA) where: Base-Base interactions energy: -185.533 where: short stacking energy: -96.060 Base-Backbone interact. energy: 1.089 local terms energy: -111.116835 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -338.566378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.566378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.566378 (E_RNA) where: Base-Base interactions energy: -228.644 where: short stacking energy: -94.164 Base-Backbone interact. energy: -0.364 local terms energy: -109.558358 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -29.573 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -162.667657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.667657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.667657 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -38.136 Base-Backbone interact. energy: -0.380 local terms energy: -95.326510 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -568.448027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448027 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.002 local terms energy: -165.667834 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.981 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -559.352903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352903 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.002748 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.414 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -551.328363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328363 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.042 local terms energy: -157.792408 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -551.342213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.342213 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.001 local terms energy: -158.887108 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.875 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: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -529.223023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223023 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.021 local terms energy: -142.839755 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -413.314560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.314560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.314560 (E_RNA) where: Base-Base interactions energy: -278.045 where: short stacking energy: -102.975 Base-Backbone interact. energy: -0.340 local terms energy: -134.929778 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -26.007 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -415.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.171950 (E_RNA) where: Base-Base interactions energy: -295.325 where: short stacking energy: -108.289 Base-Backbone interact. energy: -1.637 local terms energy: -118.209834 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -346.891566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891566 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -93.268 Base-Backbone interact. energy: -0.062 local terms energy: -116.341474 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -263.142949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.142949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.142949 (E_RNA) where: Base-Base interactions energy: -158.374 where: short stacking energy: -70.053 Base-Backbone interact. energy: -0.787 local terms energy: -103.982684 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -130.119794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.119794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.119794 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -25.146 Base-Backbone interact. energy: 1.247 local terms energy: -85.703080 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -2.759 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -570.015867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.015867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015867 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.004 local terms energy: -167.037952 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -52.149 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -546.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557337 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.003 local terms energy: -162.444375 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.571 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: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -550.726390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.726390 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.001 local terms energy: -157.256574 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.232 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: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -545.674272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674272 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.292 local terms energy: -152.346985 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -552.845817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.845817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845817 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.008 local terms energy: -164.663174 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.146 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: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -421.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.748178 (E_RNA) where: Base-Base interactions energy: -299.302 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.725 local terms energy: -121.720295 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -408.274165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.274165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.274165 (E_RNA) where: Base-Base interactions energy: -293.961 where: short stacking energy: -113.887 Base-Backbone interact. energy: -1.689 local terms energy: -112.624351 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -30.905 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -372.339769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.339769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.339769 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.447 local terms energy: -115.838042 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -265.706611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.706611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.706611 (E_RNA) where: Base-Base interactions energy: -178.009 where: short stacking energy: -72.004 Base-Backbone interact. energy: -1.739 local terms energy: -85.958628 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -146.741525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.741525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.741525 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.196 local terms energy: -95.792282 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -572.401368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401368 (E_RNA) where: Base-Base interactions energy: -405.397 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.002 local terms energy: -167.002767 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.807 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: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -556.324372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.324372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.324372 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.001 local terms energy: -158.524610 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -536.484438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.484438 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.995758 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.418 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -544.606456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.606456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606456 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -157.750 Base-Backbone interact. energy: -0.002 local terms energy: -149.065507 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.870 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -540.484680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484680 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.007 local terms energy: -151.586680 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -444.100501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.100501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.100501 (E_RNA) where: Base-Base interactions energy: -315.242 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.138 local terms energy: -128.719619 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -412.522394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.522394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.522394 (E_RNA) where: Base-Base interactions energy: -293.126 where: short stacking energy: -114.195 Base-Backbone interact. energy: -1.043 local terms energy: -118.353133 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -28.601 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: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -387.908853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.908853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.908853 (E_RNA) where: Base-Base interactions energy: -275.853 where: short stacking energy: -112.550 Base-Backbone interact. energy: -0.137 local terms energy: -115.131043 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -278.275177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.275177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.275177 (E_RNA) where: Base-Base interactions energy: -181.154 where: short stacking energy: -80.209 Base-Backbone interact. energy: 0.623 local terms energy: -97.744292 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -128.122653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.122653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.122653 (E_RNA) where: Base-Base interactions energy: -40.713 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.119 local terms energy: -87.290961 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -559.523184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.523184 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.005 local terms energy: -162.576817 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -558.763647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.763647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763647 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.054 local terms energy: -163.929866 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -557.664288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.664288 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.463775 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.942 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: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -548.214262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.214262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214262 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.041 local terms energy: -155.240744 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -529.263179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.263179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.263179 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.002 local terms energy: -140.972242 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -474.459120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.459120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459120 (E_RNA) where: Base-Base interactions energy: -342.001 where: short stacking energy: -132.608 Base-Backbone interact. energy: -0.035 local terms energy: -132.423546 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -417.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.325704 (E_RNA) where: Base-Base interactions energy: -290.284 where: short stacking energy: -106.902 Base-Backbone interact. energy: 1.290 local terms energy: -128.331758 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -373.417594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.417594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.417594 (E_RNA) where: Base-Base interactions energy: -267.672 where: short stacking energy: -98.068 Base-Backbone interact. energy: 1.474 local terms energy: -107.220306 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -274.495324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.495324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.495324 (E_RNA) where: Base-Base interactions energy: -178.962 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.217 local terms energy: -95.317049 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -129.899480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.899480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.899480 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -36.378 Base-Backbone interact. energy: -0.168 local terms energy: -86.877635 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -1.442 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -572.086289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086289 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.001 local terms energy: -162.111741 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -24.688 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: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -570.660921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.660921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660921 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.122 local terms energy: -175.007382 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -557.302726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.302726 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.008 local terms energy: -158.731460 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.710 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: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -521.618335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.618335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.618335 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.205 local terms energy: -139.636434 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -541.327063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.327063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327063 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.081 local terms energy: -148.704121 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.183 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -464.346416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.346416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.346416 (E_RNA) where: Base-Base interactions energy: -329.375 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.084 local terms energy: -135.833116 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -417.422026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.422026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.422026 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.427 local terms energy: -120.562136 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -360.735565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.735565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735565 (E_RNA) where: Base-Base interactions energy: -249.202 where: short stacking energy: -96.856 Base-Backbone interact. energy: -0.699 local terms energy: -110.834897 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -17.774 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -254.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.244647 (E_RNA) where: Base-Base interactions energy: -168.868 where: short stacking energy: -62.805 Base-Backbone interact. energy: -1.160 local terms energy: -84.216796 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -119.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532060 (E_RNA) where: Base-Base interactions energy: -42.886 where: short stacking energy: -39.306 Base-Backbone interact. energy: -0.181 local terms energy: -76.464881 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -570.677561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.677561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677561 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.004 local terms energy: -170.706148 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -558.304975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.304975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304975 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.652 local terms energy: -161.017502 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -553.417372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417372 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.034 local terms energy: -160.372627 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -533.497107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.497107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497107 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.002 local terms energy: -134.279822 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -26.546 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -543.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170118 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.010 local terms energy: -150.485187 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -462.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.299085 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.593 local terms energy: -131.722453 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -407.522376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.522376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.522376 (E_RNA) where: Base-Base interactions energy: -280.974 where: short stacking energy: -111.832 Base-Backbone interact. energy: -0.655 local terms energy: -125.893086 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -30.839 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -350.332283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.332283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.332283 (E_RNA) where: Base-Base interactions energy: -242.601 where: short stacking energy: -94.497 Base-Backbone interact. energy: -0.150 local terms energy: -107.581112 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -29.068 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -258.717529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.717529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.717529 (E_RNA) where: Base-Base interactions energy: -160.826 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.033 local terms energy: -98.645866 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -129.622150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.622150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.622150 (E_RNA) where: Base-Base interactions energy: -51.721 where: short stacking energy: -40.125 Base-Backbone interact. energy: -0.438 local terms energy: -77.462710 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -10.830 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -574.237909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237909 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.026 local terms energy: -173.994223 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -51.924 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -557.794982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794982 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.011 local terms energy: -152.691751 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -545.493963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.493963 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.022 local terms energy: -156.210351 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -541.376140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.376140 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.235 local terms energy: -155.042272 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -527.439658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439658 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.024 local terms energy: -160.904092 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.221 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -463.813416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.813416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813416 (E_RNA) where: Base-Base interactions energy: -330.436 where: short stacking energy: -126.474 Base-Backbone interact. energy: -0.246 local terms energy: -133.131763 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -420.625339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.625339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.625339 (E_RNA) where: Base-Base interactions energy: -290.532 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.200 local terms energy: -129.892556 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -32.969 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -406.053264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.053264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.053264 (E_RNA) where: Base-Base interactions energy: -295.669 where: short stacking energy: -109.178 Base-Backbone interact. energy: -1.066 local terms energy: -109.318625 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -257.691237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.691237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.691237 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.780 local terms energy: -91.820565 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -139.642321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.642321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.642321 (E_RNA) where: Base-Base interactions energy: -48.886 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.607 local terms energy: -90.149124 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -6.725 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: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -561.072281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072281 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.098 local terms energy: -163.740489 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -27.331 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -558.161451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.161451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.161451 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.002 local terms energy: -159.720707 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -534.036458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.036458 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -152.766 Base-Backbone interact. energy: 0.773 local terms energy: -154.503253 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -544.964003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.964003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964003 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.095 local terms energy: -157.750663 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -539.102087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.102087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.102087 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.041962 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -494.835627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.835627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835627 (E_RNA) where: Base-Base interactions energy: -355.159 where: short stacking energy: -139.562 Base-Backbone interact. energy: -0.073 local terms energy: -139.603616 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.347 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -402.391031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.391031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.391031 (E_RNA) where: Base-Base interactions energy: -271.803 where: short stacking energy: -99.306 Base-Backbone interact. energy: 1.325 local terms energy: -131.913010 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -352.611319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.611319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.611319 (E_RNA) where: Base-Base interactions energy: -238.664 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.304 local terms energy: -113.644090 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -225.121752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.121752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.121752 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.490 local terms energy: -81.382215 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -123.494906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.494906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.494906 (E_RNA) where: Base-Base interactions energy: -57.340 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.826 local terms energy: -65.328823 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -1.782 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -562.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.166811 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.044 local terms energy: -154.543322 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.422 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -556.251185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.251185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.251185 (E_RNA) where: Base-Base interactions energy: -392.066 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.633 local terms energy: -163.552702 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -27.357 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -545.976663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.976663 (E_RNA) where: Base-Base interactions energy: -383.121 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.139 local terms energy: -164.355769 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.862 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: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -543.565441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.565441 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.005 local terms energy: -154.361028 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -540.458105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.458105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.458105 (E_RNA) where: Base-Base interactions energy: -390.830 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.006 local terms energy: -149.622438 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -49.239 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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -497.797674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.797674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797674 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.280 local terms energy: -136.800359 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -413.342493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.342493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.342493 (E_RNA) where: Base-Base interactions energy: -285.447 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.361 local terms energy: -127.534239 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -26.908 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: 453 Temperature: 1.250000 Total energy: -357.224116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.224116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.224116 (E_RNA) where: Base-Base interactions energy: -247.995 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.342 local terms energy: -108.887161 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -26.351 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: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -247.113366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.113366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.113366 (E_RNA) where: Base-Base interactions energy: -156.527 where: short stacking energy: -62.696 Base-Backbone interact. energy: -1.539 local terms energy: -89.048295 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -12.040 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -126.075087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.075087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.075087 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -23.511 Base-Backbone interact. energy: 0.178 local terms energy: -79.223459 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: 6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -564.673536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.673536 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.003 local terms energy: -159.092070 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -560.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412471 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.001 local terms energy: -158.623295 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.262 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: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -550.237647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237647 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.002 local terms energy: -163.225258 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -534.688712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.688712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.688712 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -157.016 Base-Backbone interact. energy: 0.539 local terms energy: -139.014473 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -44.220 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: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -529.279487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279487 (E_RNA) where: Base-Base interactions energy: -382.974 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.111 local terms energy: -146.193969 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -47.330 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: 454 Temperature: 1.150000 Total energy: -488.058304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.058304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058304 (E_RNA) where: Base-Base interactions energy: -357.460 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.009 local terms energy: -130.589592 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -42.477 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -432.492428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.492428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.492428 (E_RNA) where: Base-Base interactions energy: -301.799 where: short stacking energy: -113.529 Base-Backbone interact. energy: 1.636 local terms energy: -132.329707 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -16.120 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -334.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.473523 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -109.076 Base-Backbone interact. energy: 1.491 local terms energy: -104.400634 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -290.605174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.605174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.605174 (E_RNA) where: Base-Base interactions energy: -189.320 where: short stacking energy: -74.547 Base-Backbone interact. energy: -1.104 local terms energy: -102.066523 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -133.144318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.144318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.144318 (E_RNA) where: Base-Base interactions energy: -50.729 where: short stacking energy: -30.361 Base-Backbone interact. energy: -0.479 local terms energy: -81.936616 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.772 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -561.389320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389320 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.840 local terms energy: -161.476990 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -554.804628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.804628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804628 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.056 local terms energy: -162.305835 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -556.015083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015083 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.015 local terms energy: -171.607174 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -26.935 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: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -549.324553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.324553 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.452 local terms energy: -144.889632 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.179 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -522.255564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.255564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.255564 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -140.924 Base-Backbone interact. energy: 0.386 local terms energy: -160.131802 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.887 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -476.261680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.261680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.261680 (E_RNA) where: Base-Base interactions energy: -361.803 where: short stacking energy: -138.051 Base-Backbone interact. energy: -0.136 local terms energy: -114.822923 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -425.125162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.125162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.125162 (E_RNA) where: Base-Base interactions energy: -309.646 where: short stacking energy: -118.972 Base-Backbone interact. energy: 1.421 local terms energy: -116.899718 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -290.659478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.659478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.659478 (E_RNA) where: Base-Base interactions energy: -184.161 where: short stacking energy: -76.562 Base-Backbone interact. energy: -1.153 local terms energy: -105.345474 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -315.500374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.500374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.500374 (E_RNA) where: Base-Base interactions energy: -213.695 where: short stacking energy: -89.924 Base-Backbone interact. energy: -1.453 local terms energy: -100.494326 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -121.831120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.831120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.831120 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.252 local terms energy: -86.908234 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -563.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465456 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -156.671 Base-Backbone interact. energy: -0.090 local terms energy: -165.087745 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -556.255727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.255727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255727 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.322 local terms energy: -157.864721 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -555.627395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627395 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.008 local terms energy: -156.890379 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -538.655296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.655296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.655296 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.003 local terms energy: -145.455967 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -530.927127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927127 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -148.313 Base-Backbone interact. energy: -0.005 local terms energy: -151.030045 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -44.560 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -474.051456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.051456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.051456 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.188 local terms energy: -123.361891 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -422.690987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.690987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.690987 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.215 local terms energy: -115.779169 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -21.661 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -269.046306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.046306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.046306 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -71.969 Base-Backbone interact. energy: -0.815 local terms energy: -100.566661 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -330.922036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922036 (E_RNA) where: Base-Base interactions energy: -205.869 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.694 local terms energy: -124.359278 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -21.457 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -127.002620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.002620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.002620 (E_RNA) where: Base-Base interactions energy: -53.069 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.480 local terms energy: -73.645847 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -564.999977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.999977 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.001 local terms energy: -162.605842 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -559.501603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.501603 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.001 local terms energy: -155.717202 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -24.860 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: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -562.037024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.037024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037024 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.001 local terms energy: -166.843739 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.395 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -542.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155957 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.005 local terms energy: -148.679777 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -534.723778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723778 (E_RNA) where: Base-Base interactions energy: -390.439 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.001 local terms energy: -144.283020 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -493.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135674 (E_RNA) where: Base-Base interactions energy: -357.189 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.121 local terms energy: -135.825741 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -396.270665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.270665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.270665 (E_RNA) where: Base-Base interactions energy: -278.522 where: short stacking energy: -103.216 Base-Backbone interact. energy: -0.333 local terms energy: -117.414969 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -332.610338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.610338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.610338 (E_RNA) where: Base-Base interactions energy: -222.848 where: short stacking energy: -90.785 Base-Backbone interact. energy: 1.687 local terms energy: -111.449278 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -15.984 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: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -272.072092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.072092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.072092 (E_RNA) where: Base-Base interactions energy: -158.753 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.739 local terms energy: -113.013713 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -115.666017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.666017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.666017 (E_RNA) where: Base-Base interactions energy: -53.151 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.595 local terms energy: -61.919387 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: 9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -572.350659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.350659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.350659 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.006 local terms energy: -156.666497 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -564.228420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228420 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.045 local terms energy: -170.775111 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -542.095614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.095614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095614 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.065 local terms energy: -152.898433 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -21.955 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -540.507859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507859 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.003 local terms energy: -150.665559 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -46.127 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -493.589301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.589301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.589301 (E_RNA) where: Base-Base interactions energy: -369.731 where: short stacking energy: -137.585 Base-Backbone interact. energy: -0.120 local terms energy: -124.203081 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -534.483913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.483913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.483913 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.013 local terms energy: -136.524704 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -15.366 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -392.578173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.578173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.578173 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -113.048 Base-Backbone interact. energy: 1.254 local terms energy: -113.039368 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -346.008370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.008370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.008370 (E_RNA) where: Base-Base interactions energy: -225.589 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.252 local terms energy: -120.167578 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -24.610 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -261.245855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.245855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.245855 (E_RNA) where: Base-Base interactions energy: -174.633 where: short stacking energy: -87.673 Base-Backbone interact. energy: 0.119 local terms energy: -87.192108 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -133.547031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.547031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.547031 (E_RNA) where: Base-Base interactions energy: -48.876 where: short stacking energy: -25.076 Base-Backbone interact. energy: -0.280 local terms energy: -84.391501 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: 1.170 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -568.951406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951406 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -161.405 Base-Backbone interact. energy: 0.215 local terms energy: -165.754754 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.076 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: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -563.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931613 (E_RNA) where: Base-Base interactions energy: -407.223 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.000 local terms energy: -157.114755 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -558.008317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.008317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.008317 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.010 local terms energy: -155.859399 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -25.135 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -548.607101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.607101 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.008 local terms energy: -158.508901 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.798 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -492.206405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.206405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.206405 (E_RNA) where: Base-Base interactions energy: -355.418 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.245 local terms energy: -136.640085 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -541.813794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.813794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813794 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.305 local terms energy: -151.288986 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -398.869525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.869525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.869525 (E_RNA) where: Base-Base interactions energy: -287.559 where: short stacking energy: -116.062 Base-Backbone interact. energy: 0.384 local terms energy: -111.694315 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.791 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -365.810775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.810775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.810775 (E_RNA) where: Base-Base interactions energy: -233.401 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.093 local terms energy: -132.316059 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -32.166 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -261.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.495892 (E_RNA) where: Base-Base interactions energy: -161.519 where: short stacking energy: -72.504 Base-Backbone interact. energy: -1.401 local terms energy: -98.906670 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -141.641613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.641613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.641613 (E_RNA) where: Base-Base interactions energy: -56.040 where: short stacking energy: -44.924 Base-Backbone interact. energy: 1.462 local terms energy: -91.528700 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -574.064872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064872 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.085 local terms energy: -167.750389 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -51.451 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: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -559.040073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040073 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.001 local terms energy: -161.729508 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -553.092265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092265 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.004 local terms energy: -158.092857 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -544.461453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.461453 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.011 local terms energy: -155.400334 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -20.863 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: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -518.278219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.278219 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.134 local terms energy: -144.728623 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -493.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908885 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.435 local terms energy: -147.045386 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -408.053682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.053682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.053682 (E_RNA) where: Base-Base interactions energy: -281.973 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.201 local terms energy: -125.878935 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -343.298749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.298749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298749 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.309 local terms energy: -119.835224 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -137.764084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.764084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.764084 (E_RNA) where: Base-Base interactions energy: -64.448 where: short stacking energy: -56.268 Base-Backbone interact. energy: 0.524 local terms energy: -73.840442 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -243.948647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.948647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.948647 (E_RNA) where: Base-Base interactions energy: -153.458 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.530 local terms energy: -89.961344 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -574.711043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711043 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.001 local terms energy: -166.378353 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -558.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.622164 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.057 local terms energy: -157.831419 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -18.558 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: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -552.354366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.354366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354366 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.002 local terms energy: -164.834001 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.616 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -546.520427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.520427 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.003 local terms energy: -159.648182 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -526.743141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743141 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -154.192 Base-Backbone interact. energy: 0.122 local terms energy: -133.819446 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -46.619 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -485.806157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.806157 (E_RNA) where: Base-Base interactions energy: -341.634 where: short stacking energy: -137.069 Base-Backbone interact. energy: -1.379 local terms energy: -142.793597 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -40.052 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -418.945593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.945593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.945593 (E_RNA) where: Base-Base interactions energy: -301.964 where: short stacking energy: -121.929 Base-Backbone interact. energy: -1.089 local terms energy: -115.892602 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -339.698171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.698171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698171 (E_RNA) where: Base-Base interactions energy: -230.327 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.815 local terms energy: -109.633804 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -136.778276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.778276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.778276 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -45.757 Base-Backbone interact. energy: 1.066 local terms energy: -89.310598 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -22.193 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: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -237.553272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.553272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.553272 (E_RNA) where: Base-Base interactions energy: -156.434 where: short stacking energy: -69.552 Base-Backbone interact. energy: 0.527 local terms energy: -81.646797 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -560.236385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236385 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.003 local terms energy: -163.873736 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.637 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: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -559.565436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565436 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.002 local terms energy: -161.672671 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.892 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -537.273739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273739 (E_RNA) where: Base-Base interactions energy: -389.652 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.002 local terms energy: -148.177568 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -542.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348954 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.004 local terms energy: -153.784523 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.365 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -529.988761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.988761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.988761 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.004 local terms energy: -135.903067 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.907 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -495.308047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.308047 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.410 local terms energy: -130.629683 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -42.246 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -402.228675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.228675 (E_RNA) where: Base-Base interactions energy: -281.319 where: short stacking energy: -103.470 Base-Backbone interact. energy: -0.635 local terms energy: -121.158948 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -418.134085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.134085 (E_RNA) where: Base-Base interactions energy: -295.950 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.689 local terms energy: -123.674887 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -255.814447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.814447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.814447 (E_RNA) where: Base-Base interactions energy: -156.678 where: short stacking energy: -69.083 Base-Backbone interact. energy: -1.710 local terms energy: -97.426386 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -16.370 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -139.295775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.295775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.295775 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -40.533 Base-Backbone interact. energy: -1.315 local terms energy: -82.168482 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -575.206053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206053 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.012 local terms energy: -162.716322 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -548.934957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.934957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934957 (E_RNA) where: Base-Base interactions energy: -393.176 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.018 local terms energy: -155.740864 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -545.741121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.741121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741121 (E_RNA) where: Base-Base interactions energy: -394.320 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.156 local terms energy: -151.265023 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.049 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -525.469598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469598 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.581 local terms energy: -146.032929 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -533.065315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.065315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.065315 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -143.870 Base-Backbone interact. energy: -0.104 local terms energy: -157.297248 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -498.848109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.848109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848109 (E_RNA) where: Base-Base interactions energy: -355.432 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.617 local terms energy: -142.798397 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -42.622 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -495.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.360580 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.001 local terms energy: -133.685987 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -397.529574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.529574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.529574 (E_RNA) where: Base-Base interactions energy: -294.176 where: short stacking energy: -117.933 Base-Backbone interact. energy: -1.018 local terms energy: -102.499871 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -29.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -266.000107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.000107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.000107 (E_RNA) where: Base-Base interactions energy: -169.841 where: short stacking energy: -68.881 Base-Backbone interact. energy: -0.138 local terms energy: -96.021421 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -145.761030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.761030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.761030 (E_RNA) where: Base-Base interactions energy: -54.450 where: short stacking energy: -39.843 Base-Backbone interact. energy: -0.065 local terms energy: -91.246494 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -1.934 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -565.574905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.574905 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.124 local terms energy: -159.850298 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -562.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290024 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.000 local terms energy: -160.455941 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -556.439258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.439258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439258 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.007 local terms energy: -163.257527 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -524.423922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423922 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.016 local terms energy: -136.612248 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -538.610783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.610783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.610783 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.157 local terms energy: -160.063022 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -501.314941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.314941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.314941 (E_RNA) where: Base-Base interactions energy: -364.412 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.455 local terms energy: -136.636393 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -507.163829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.163829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.163829 (E_RNA) where: Base-Base interactions energy: -371.882 where: short stacking energy: -146.946 Base-Backbone interact. energy: -0.076 local terms energy: -135.217855 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -398.119753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.119753 (E_RNA) where: Base-Base interactions energy: -292.496 where: short stacking energy: -109.987 Base-Backbone interact. energy: 3.615 local terms energy: -109.239285 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -244.794918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.794918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.794918 (E_RNA) where: Base-Base interactions energy: -155.434 where: short stacking energy: -71.084 Base-Backbone interact. energy: -0.166 local terms energy: -89.194405 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -12.748 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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -142.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.802831 (E_RNA) where: Base-Base interactions energy: -73.741 where: short stacking energy: -44.007 Base-Backbone interact. energy: 0.500 local terms energy: -69.561878 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: 5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -564.842215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842215 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.570 local terms energy: -165.782187 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -51.086 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -557.369178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369178 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.133 local terms energy: -161.396059 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -544.491374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.491374 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.411 local terms energy: -154.892666 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -533.114647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.114647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114647 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.081 local terms energy: -145.269873 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -522.186263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.186263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186263 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -145.305 Base-Backbone interact. energy: -0.063 local terms energy: -141.735678 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -531.894389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894389 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.003 local terms energy: -149.284917 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -486.809016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809016 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.929 local terms energy: -127.241383 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -409.880225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.880225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.880225 (E_RNA) where: Base-Base interactions energy: -290.519 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.324 local terms energy: -120.371198 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -260.397084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.397084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.397084 (E_RNA) where: Base-Base interactions energy: -170.464 where: short stacking energy: -63.330 Base-Backbone interact. energy: -1.519 local terms energy: -88.414692 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -142.028421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.028421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.028421 (E_RNA) where: Base-Base interactions energy: -67.462 where: short stacking energy: -38.608 Base-Backbone interact. energy: -0.032 local terms energy: -74.534606 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -567.898444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898444 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.008 local terms energy: -166.593850 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -568.224723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224723 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.042 local terms energy: -166.213081 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.688 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -561.226267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.226267 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.003 local terms energy: -164.732284 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -540.097219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.097219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.097219 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.001 local terms energy: -153.702271 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -46.483 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -530.654019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654019 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.004 local terms energy: -152.815940 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -528.695890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.695890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.695890 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.006 local terms energy: -146.176052 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -471.956776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.956776 (E_RNA) where: Base-Base interactions energy: -345.203 where: short stacking energy: -136.287 Base-Backbone interact. energy: -1.410 local terms energy: -125.343923 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -397.802851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.802851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.802851 (E_RNA) where: Base-Base interactions energy: -285.438 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.465 local terms energy: -111.899437 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -29.291 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -280.339806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339806 (E_RNA) where: Base-Base interactions energy: -179.918 where: short stacking energy: -67.968 Base-Backbone interact. energy: -0.494 local terms energy: -99.928674 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -127.996298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.996298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996298 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -33.332 Base-Backbone interact. energy: 0.165 local terms energy: -83.349262 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -564.779928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779928 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -158.565 Base-Backbone interact. energy: 4.052 local terms energy: -166.143151 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.241 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -565.012027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012027 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.000 local terms energy: -160.289653 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -549.880090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880090 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.001 local terms energy: -154.599110 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -45.810 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -554.303788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.303788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303788 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.130 local terms energy: -156.862155 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -538.847862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847862 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.003 local terms energy: -161.380908 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -535.358110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.358110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358110 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.019 local terms energy: -146.109165 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -475.343138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.343138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343138 (E_RNA) where: Base-Base interactions energy: -353.482 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.019 local terms energy: -122.047174 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -390.668227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.668227 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -102.640 Base-Backbone interact. energy: -0.687 local terms energy: -118.853529 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -261.777659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.777659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.777659 (E_RNA) where: Base-Base interactions energy: -161.912 where: short stacking energy: -75.159 Base-Backbone interact. energy: 1.084 local terms energy: -101.087942 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -130.860002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.860002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.860002 (E_RNA) where: Base-Base interactions energy: -43.352 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.375 local terms energy: -87.177486 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -571.193258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.193258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193258 (E_RNA) where: Base-Base interactions energy: -404.421 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.281 local terms energy: -166.491502 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -558.099419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.099419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099419 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.014 local terms energy: -160.075181 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -566.158045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158045 (E_RNA) where: Base-Base interactions energy: -402.125 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.001 local terms energy: -164.032129 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -546.911481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.911481 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.041 local terms energy: -154.189868 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.919 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -525.707563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.707563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.707563 (E_RNA) where: Base-Base interactions energy: -373.311 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.097 local terms energy: -152.299659 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -554.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.612547 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.042 local terms energy: -152.016683 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -483.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.671457 (E_RNA) where: Base-Base interactions energy: -353.483 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.006 local terms energy: -130.182475 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -386.636414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636414 (E_RNA) where: Base-Base interactions energy: -273.593 where: short stacking energy: -104.668 Base-Backbone interact. energy: -0.364 local terms energy: -112.679359 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -263.837009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.837009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.837009 (E_RNA) where: Base-Base interactions energy: -164.657 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.908 local terms energy: -98.271580 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -18.672 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -134.274378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.274378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.274378 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -38.363 Base-Backbone interact. energy: -0.442 local terms energy: -91.519016 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -569.176145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176145 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.011 local terms energy: -161.902439 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -50.478 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -563.748911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.748911 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.211 local terms energy: -161.543792 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.842 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -550.540794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.540794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540794 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -154.743 Base-Backbone interact. energy: -0.024 local terms energy: -155.229963 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -546.208287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208287 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.000 local terms energy: -158.899015 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -528.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705626 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -152.126 Base-Backbone interact. energy: 0.654 local terms energy: -146.665659 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -45.598 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: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -477.570054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.570054 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -136.060 Base-Backbone interact. energy: 1.217 local terms energy: -131.191776 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -484.389587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.389587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.389587 (E_RNA) where: Base-Base interactions energy: -348.413 where: short stacking energy: -128.063 Base-Backbone interact. energy: -0.034 local terms energy: -135.942323 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -390.917891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.917891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917891 (E_RNA) where: Base-Base interactions energy: -283.708 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.510 local terms energy: -106.699152 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -270.747191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.747191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.747191 (E_RNA) where: Base-Base interactions energy: -173.056 where: short stacking energy: -84.025 Base-Backbone interact. energy: -0.337 local terms energy: -97.353919 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -125.875290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.875290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.875290 (E_RNA) where: Base-Base interactions energy: -42.666 where: short stacking energy: -23.501 Base-Backbone interact. energy: -0.725 local terms energy: -82.484205 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: 6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -569.465044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465044 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.003 local terms energy: -161.929427 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.166 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: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -566.188122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.188122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188122 (E_RNA) where: Base-Base interactions energy: -407.853 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.014 local terms energy: -158.321470 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -560.928708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.928708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928708 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.078 local terms energy: -167.164409 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -554.718992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.718992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.718992 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.002 local terms energy: -155.309933 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -551.864031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.864031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.864031 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.003 local terms energy: -144.585430 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -497.293004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293004 (E_RNA) where: Base-Base interactions energy: -359.911 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.036 local terms energy: -137.345584 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -531.718549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718549 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.175 local terms energy: -153.035751 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.748 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: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -390.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554318 (E_RNA) where: Base-Base interactions energy: -260.924 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.144 local terms energy: -129.486377 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -19.294 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -275.698981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.698981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.698981 (E_RNA) where: Base-Base interactions energy: -174.757 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.363 local terms energy: -103.065870 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -133.360823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.360823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.360823 (E_RNA) where: Base-Base interactions energy: -43.349 where: short stacking energy: -38.997 Base-Backbone interact. energy: -1.288 local terms energy: -88.723394 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -569.110328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.110328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110328 (E_RNA) where: Base-Base interactions energy: -410.270 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -158.839154 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.989 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: 471 Temperature: 0.950000 Total energy: -558.823461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823461 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -163.191555 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -556.767745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.767745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767745 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.011 local terms energy: -155.187079 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -541.007522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.007522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007522 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.005 local terms energy: -150.965616 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -539.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178891 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.007 local terms energy: -161.189721 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -526.468806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468806 (E_RNA) where: Base-Base interactions energy: -383.334 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.001 local terms energy: -143.917941 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -480.411965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.411965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411965 (E_RNA) where: Base-Base interactions energy: -342.033 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.537 local terms energy: -138.195022 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -290.968716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.968716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.968716 (E_RNA) where: Base-Base interactions energy: -193.230 where: short stacking energy: -80.556 Base-Backbone interact. energy: 1.029 local terms energy: -98.768266 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -361.389537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.389537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.389537 (E_RNA) where: Base-Base interactions energy: -259.355 where: short stacking energy: -100.447 Base-Backbone interact. energy: -0.562 local terms energy: -101.518839 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -127.677420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.677420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.677420 (E_RNA) where: Base-Base interactions energy: -55.721 where: short stacking energy: -40.556 Base-Backbone interact. energy: 0.482 local terms energy: -72.437878 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: 1.077 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -568.500329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.500329 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.001 local terms energy: -163.600231 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -555.597931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597931 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.222 local terms energy: -154.395223 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.065 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -565.161409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.161409 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.092 local terms energy: -161.585309 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -540.279967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.279967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.279967 (E_RNA) where: Base-Base interactions energy: -387.528 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.010 local terms energy: -152.742886 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -524.627001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627001 (E_RNA) where: Base-Base interactions energy: -383.883 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.005 local terms energy: -141.084118 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -532.125744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.125744 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.044 local terms energy: -158.644359 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.977 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -483.240088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.240088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.240088 (E_RNA) where: Base-Base interactions energy: -347.213 where: short stacking energy: -133.406 Base-Backbone interact. energy: -0.103 local terms energy: -135.923847 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -302.389554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.389554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389554 (E_RNA) where: Base-Base interactions energy: -209.358 where: short stacking energy: -68.368 Base-Backbone interact. energy: 0.471 local terms energy: -94.274042 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -359.125309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.125309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.125309 (E_RNA) where: Base-Base interactions energy: -246.684 where: short stacking energy: -97.615 Base-Backbone interact. energy: 0.381 local terms energy: -112.821888 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -26.051 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -121.269565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.269565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.269565 (E_RNA) where: Base-Base interactions energy: -37.485 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.096 local terms energy: -83.688303 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: 7.810 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: 473 Temperature: 0.900000 Total energy: -560.738568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738568 (E_RNA) where: Base-Base interactions energy: -403.064 where: short stacking energy: -158.877 Base-Backbone interact. energy: 0.154 local terms energy: -157.827967 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -561.811968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.811968 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.149 local terms energy: -163.128127 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.926 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: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -555.763744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763744 (E_RNA) where: Base-Base interactions energy: -396.547 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.041 local terms energy: -159.175613 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -26.073 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -548.135695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.135695 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.245 local terms energy: -157.557230 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -513.114284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.114284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114284 (E_RNA) where: Base-Base interactions energy: -375.385 where: short stacking energy: -139.513 Base-Backbone interact. energy: -0.655 local terms energy: -137.636017 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -524.339929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.339929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.339929 (E_RNA) where: Base-Base interactions energy: -378.417 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.042 local terms energy: -145.880275 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.326 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -471.697444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.697444 (E_RNA) where: Base-Base interactions energy: -330.754 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.112 local terms energy: -140.830982 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -36.922 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: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -418.605882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.605882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.605882 (E_RNA) where: Base-Base interactions energy: -319.472 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.055 local terms energy: -99.078488 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -273.265363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.265363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.265363 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -70.379 Base-Backbone interact. energy: 1.823 local terms energy: -116.371297 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -23.412 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -136.367117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.367117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.367117 (E_RNA) where: Base-Base interactions energy: -49.840 where: short stacking energy: -34.171 Base-Backbone interact. energy: 0.910 local terms energy: -87.437155 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: 7.876 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -576.347879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347879 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.002 local terms energy: -158.381680 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -549.468703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.468703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468703 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.096 local terms energy: -153.648924 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -547.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777170 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.212 local terms energy: -155.359726 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -539.257884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257884 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.001 local terms energy: -153.100434 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.137 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -534.170337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.170337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170337 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.022 local terms energy: -157.665611 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -509.118495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.118495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.118495 (E_RNA) where: Base-Base interactions energy: -371.575 where: short stacking energy: -144.282 Base-Backbone interact. energy: 1.022 local terms energy: -138.607110 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -466.619970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.619970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.619970 (E_RNA) where: Base-Base interactions energy: -337.562 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.095 local terms energy: -128.962843 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -458.152191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.152191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.152191 (E_RNA) where: Base-Base interactions energy: -337.177 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.198 local terms energy: -121.975676 where: bonds (distance) C4'-P energy: -10.818 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -274.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.629479 (E_RNA) where: Base-Base interactions energy: -168.913 where: short stacking energy: -69.001 Base-Backbone interact. energy: 1.428 local terms energy: -107.144660 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -12.338 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: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -134.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.945154 (E_RNA) where: Base-Base interactions energy: -52.346 where: short stacking energy: -44.055 Base-Backbone interact. energy: 1.645 local terms energy: -84.800234 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -9.707 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: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -569.439723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.439723 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.001 local terms energy: -166.630513 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -25.033 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: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -557.568771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.568771 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.019 local terms energy: -167.967928 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -547.578115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.578115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578115 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.004 local terms energy: -165.541226 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -530.107641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107641 (E_RNA) where: Base-Base interactions energy: -381.636 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.082 local terms energy: -149.769585 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -531.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.447187 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.050 local terms energy: -154.357633 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -45.247 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: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -522.239345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.239345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.239345 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.157 local terms energy: -143.745250 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -454.021145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.021145 (E_RNA) where: Base-Base interactions energy: -330.655 where: short stacking energy: -125.289 Base-Backbone interact. energy: -0.023 local terms energy: -123.342540 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.838 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: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -448.202810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.202810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.202810 (E_RNA) where: Base-Base interactions energy: -317.743 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.700 local terms energy: -129.759754 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -34.822 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -239.798938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.798938 (E_RNA) where: Base-Base interactions energy: -143.604 where: short stacking energy: -55.801 Base-Backbone interact. energy: 0.679 local terms energy: -96.873135 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.860 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -128.922463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.922463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.922463 (E_RNA) where: Base-Base interactions energy: -47.667 where: short stacking energy: -38.551 Base-Backbone interact. energy: -0.524 local terms energy: -80.731514 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -10.362 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: 476 Temperature: 0.900000 Total energy: -569.870397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.870397 (E_RNA) where: Base-Base interactions energy: -404.351 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.559 local terms energy: -164.960020 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.651 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: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -558.436187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436187 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.345 local terms energy: -154.966726 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -549.484196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484196 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.004 local terms energy: -152.946085 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -544.387658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387658 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.129 local terms energy: -157.419976 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -530.902032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.902032 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.129 local terms energy: -153.018734 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -16.788 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: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -536.179205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.179205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179205 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.001 local terms energy: -159.886485 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -478.636906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.636906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.636906 (E_RNA) where: Base-Base interactions energy: -352.548 where: short stacking energy: -139.146 Base-Backbone interact. energy: 0.646 local terms energy: -126.735330 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -455.469177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.469177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.469177 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -119.898 Base-Backbone interact. energy: -0.128 local terms energy: -132.142738 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -268.606377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.606377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606377 (E_RNA) where: Base-Base interactions energy: -183.208 where: short stacking energy: -82.004 Base-Backbone interact. energy: -0.509 local terms energy: -84.889902 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -136.247608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.247608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.247608 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.971 local terms energy: -86.787746 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -5.698 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -571.254819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254819 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -167.872104 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -552.384210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384210 (E_RNA) where: Base-Base interactions energy: -392.852 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.001 local terms energy: -159.531548 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -552.817783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817783 (E_RNA) where: Base-Base interactions energy: -391.492 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.005 local terms energy: -161.321166 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.827 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -554.003836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.003836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.003836 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.000 local terms energy: -165.596622 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -538.528455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.528455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528455 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.002 local terms energy: -147.298719 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -537.496099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496099 (E_RNA) where: Base-Base interactions energy: -388.243 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.001 local terms energy: -149.252009 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -48.351 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -466.704676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.704676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.704676 (E_RNA) where: Base-Base interactions energy: -331.791 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.296 local terms energy: -134.617995 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -446.908271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.908271 (E_RNA) where: Base-Base interactions energy: -334.909 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.111 local terms energy: -111.887682 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -252.463820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.463820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.463820 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.468 local terms energy: -86.277642 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -148.925743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.925743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.925743 (E_RNA) where: Base-Base interactions energy: -72.897 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.955 local terms energy: -75.073586 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -569.289909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289909 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.001 local terms energy: -168.871870 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -558.195902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195902 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.021 local terms energy: -160.489763 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -560.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299838 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.162 local terms energy: -168.725284 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -547.033229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033229 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.340 local terms energy: -149.966130 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -18.182 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -541.303096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303096 (E_RNA) where: Base-Base interactions energy: -386.240 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.003 local terms energy: -155.060429 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -532.849861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.849861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849861 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.019 local terms energy: -148.384092 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -455.530709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.530709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.530709 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -117.801 Base-Backbone interact. energy: -2.225 local terms energy: -131.278984 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -459.725579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.725579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.725579 (E_RNA) where: Base-Base interactions energy: -331.319 where: short stacking energy: -130.783 Base-Backbone interact. energy: 0.292 local terms energy: -128.699056 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -232.155966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.155966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.155966 (E_RNA) where: Base-Base interactions energy: -145.701 where: short stacking energy: -63.595 Base-Backbone interact. energy: -0.335 local terms energy: -86.119860 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -120.718600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.718600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.718600 (E_RNA) where: Base-Base interactions energy: -49.065 where: short stacking energy: -22.472 Base-Backbone interact. energy: 0.013 local terms energy: -71.956859 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: 13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -569.066268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.066268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066268 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.003 local terms energy: -163.070929 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -562.653709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.653709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653709 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.045 local terms energy: -158.279365 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -551.588859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.588859 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.041 local terms energy: -150.017844 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -545.318663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318663 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.006 local terms energy: -148.087207 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -540.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.633266 (E_RNA) where: Base-Base interactions energy: -383.543 where: short stacking energy: -150.631 Base-Backbone interact. energy: 1.658 local terms energy: -158.748448 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -538.641500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.641500 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.194 local terms energy: -146.125575 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -460.090587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.090587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.090587 (E_RNA) where: Base-Base interactions energy: -332.940 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.342 local terms energy: -126.808731 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -392.519510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.519510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.519510 (E_RNA) where: Base-Base interactions energy: -273.882 where: short stacking energy: -104.415 Base-Backbone interact. energy: -0.463 local terms energy: -120.440827 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -241.198653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.198653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.198653 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -63.643 Base-Backbone interact. energy: -0.373 local terms energy: -106.440339 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -133.965594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.965594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.965594 (E_RNA) where: Base-Base interactions energy: -39.415 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.707 local terms energy: -93.843942 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -5.227 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -567.759994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759994 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.123 local terms energy: -165.135692 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -567.264416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264416 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.682 local terms energy: -160.484501 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.542 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -543.505106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505106 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.808 local terms energy: -161.762672 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -43.757 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -542.717552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717552 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.001 local terms energy: -159.212953 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -542.148011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148011 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.004 local terms energy: -146.173761 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -534.290826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.290826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.290826 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.013 local terms energy: -149.635516 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.107 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -462.866965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.866965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.866965 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.383 local terms energy: -126.967786 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -353.904766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.904766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.904766 (E_RNA) where: Base-Base interactions energy: -254.175 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.836 local terms energy: -98.893060 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -249.625228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.625228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.625228 (E_RNA) where: Base-Base interactions energy: -149.369 where: short stacking energy: -67.655 Base-Backbone interact. energy: 0.412 local terms energy: -100.668520 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -123.917555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.917555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.917555 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -37.629 Base-Backbone interact. energy: 5.194 local terms energy: -81.317120 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -4.335 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -561.285676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285676 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.795467 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.006 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: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -552.862765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862765 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.011 local terms energy: -159.993982 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -47.245 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -565.835730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835730 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.005 local terms energy: -170.492413 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -52.813 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: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -533.190685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.190685 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -150.320 Base-Backbone interact. energy: 1.616 local terms energy: -151.372704 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -21.541 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: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -547.416567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416567 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.150 local terms energy: -152.369875 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -457.544325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.544325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544325 (E_RNA) where: Base-Base interactions energy: -321.750 where: short stacking energy: -126.087 Base-Backbone interact. energy: -0.966 local terms energy: -134.827513 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -528.475401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.475401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.475401 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.006 local terms energy: -151.068561 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.559 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: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -346.653651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.653651 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -94.868 Base-Backbone interact. energy: 0.618 local terms energy: -110.303384 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -249.183045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.183045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.183045 (E_RNA) where: Base-Base interactions energy: -136.876 where: short stacking energy: -64.340 Base-Backbone interact. energy: -0.829 local terms energy: -111.478862 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -132.512681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.512681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.512681 (E_RNA) where: Base-Base interactions energy: -42.830 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.210 local terms energy: -89.472789 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: 6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -563.258285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.258285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258285 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.239 local terms energy: -153.752065 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.823 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: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -564.026296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.026296 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.005 local terms energy: -160.826097 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -543.128318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.128318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.128318 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.001 local terms energy: -146.139980 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.744 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: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -550.779819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.779819 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.008 local terms energy: -163.082587 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.175 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -541.411818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.411818 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.033 local terms energy: -150.253443 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.827 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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -447.226284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.226284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.226284 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -121.578 Base-Backbone interact. energy: 0.272 local terms energy: -117.466335 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -512.383844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.383844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.383844 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.018 local terms energy: -131.112393 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -9.849 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -392.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.395996 (E_RNA) where: Base-Base interactions energy: -276.265 where: short stacking energy: -105.811 Base-Backbone interact. energy: 1.365 local terms energy: -117.496129 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -133.321391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.321391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321391 (E_RNA) where: Base-Base interactions energy: -57.378 where: short stacking energy: -47.400 Base-Backbone interact. energy: -0.962 local terms energy: -74.981083 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: 6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -231.321334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.321334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.321334 (E_RNA) where: Base-Base interactions energy: -146.676 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.859 local terms energy: -83.786118 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -2.748 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: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -571.545277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545277 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.001 local terms energy: -166.308404 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -554.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833307 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.006 local terms energy: -162.628097 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -551.096706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.096706 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.009 local terms energy: -152.928341 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -547.870449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870449 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.002 local terms energy: -145.905836 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -535.465021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.465021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465021 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.332972 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -528.132486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.132486 (E_RNA) where: Base-Base interactions energy: -380.874 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.316 local terms energy: -146.942692 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -44.434 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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -452.367764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.367764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.367764 (E_RNA) where: Base-Base interactions energy: -318.223 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.310 local terms energy: -133.834938 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -408.365004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.365004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.365004 (E_RNA) where: Base-Base interactions energy: -294.520 where: short stacking energy: -114.364 Base-Backbone interact. energy: -0.737 local terms energy: -113.107958 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -170.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.453100 (E_RNA) where: Base-Base interactions energy: -76.260 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.276 local terms energy: -93.917356 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: 0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -219.596436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.596436 (E_RNA) where: Base-Base interactions energy: -125.776 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.810 local terms energy: -93.010807 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -569.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342112 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -163.872405 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -562.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204964 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.045 local terms energy: -161.909287 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -553.824423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824423 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.001 local terms energy: -156.375210 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.444 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -538.550357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.550357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550357 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.002 local terms energy: -146.272331 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -532.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894895 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -146.244 Base-Backbone interact. energy: -0.181 local terms energy: -151.823869 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -524.702982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.702982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702982 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.042 local terms energy: -149.229574 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -449.611971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.611971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.611971 (E_RNA) where: Base-Base interactions energy: -318.196 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.255 local terms energy: -131.160303 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -34.146 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -430.511029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.511029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.511029 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -129.097 Base-Backbone interact. energy: -0.842 local terms energy: -106.532778 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -207.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.688073 (E_RNA) where: Base-Base interactions energy: -119.638 where: short stacking energy: -60.270 Base-Backbone interact. energy: -0.346 local terms energy: -87.703792 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -161.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.329858 (E_RNA) where: Base-Base interactions energy: -91.322 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.957 local terms energy: -69.051030 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: 6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -571.852349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.852349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.852349 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.290 local terms energy: -158.007930 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.805 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -557.709293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.709293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709293 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.003 local terms energy: -158.208503 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.796 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: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -552.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.260078 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.001 local terms energy: -159.975982 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -547.274631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.274631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274631 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -148.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.712452 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.766 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -538.524966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524966 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.242 local terms energy: -151.621494 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -522.522546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522546 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.292 local terms energy: -151.516483 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -16.844 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: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -436.453768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.453768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.453768 (E_RNA) where: Base-Base interactions energy: -310.575 where: short stacking energy: -104.539 Base-Backbone interact. energy: -0.190 local terms energy: -125.689176 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -423.863838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.863838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.863838 (E_RNA) where: Base-Base interactions energy: -303.183 where: short stacking energy: -113.172 Base-Backbone interact. energy: 0.722 local terms energy: -121.402772 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -206.311835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.311835 (E_RNA) where: Base-Base interactions energy: -119.110 where: short stacking energy: -57.595 Base-Backbone interact. energy: -0.954 local terms energy: -86.247246 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.151 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: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -116.284315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.284315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.284315 (E_RNA) where: Base-Base interactions energy: -35.487 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.260 local terms energy: -80.537250 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: 4.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -569.208141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.208141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.208141 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.167 local terms energy: -164.051731 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -556.376566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.376566 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.002 local terms energy: -146.876808 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -45.986 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -560.193797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193797 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.002 local terms energy: -168.261565 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -549.960451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960451 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.488 local terms energy: -154.563797 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.558 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -522.509016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.509016 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.689 local terms energy: -138.855564 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -524.192952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.192952 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.434 local terms energy: -138.873768 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -441.802246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.802246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.802246 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -132.701 Base-Backbone interact. energy: 5.506 local terms energy: -120.072705 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -34.198 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -375.955713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955713 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -93.089 Base-Backbone interact. energy: -1.125 local terms energy: -109.637970 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -13.147 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -127.103381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.103381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.103381 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -40.483 Base-Backbone interact. energy: 2.631 local terms energy: -74.027634 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -215.658024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.658024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.658024 (E_RNA) where: Base-Base interactions energy: -122.297 where: short stacking energy: -67.369 Base-Backbone interact. energy: -2.429 local terms energy: -90.932284 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -573.111480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.111480 (E_RNA) where: Base-Base interactions energy: -405.472 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.004 local terms energy: -167.635263 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -546.981039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.981039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981039 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.291 local terms energy: -158.878903 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -22.062 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -549.016655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.016655 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.633 local terms energy: -163.746613 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.460 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -553.437160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437160 (E_RNA) where: Base-Base interactions energy: -399.588 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.000 local terms energy: -154.115905 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -532.054255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.054255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054255 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.009 local terms energy: -150.611781 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -536.173361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.173361 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.181 local terms energy: -144.787634 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -430.514625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.514625 (E_RNA) where: Base-Base interactions energy: -306.790 where: short stacking energy: -117.969 Base-Backbone interact. energy: 1.272 local terms energy: -124.996648 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -426.275632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.275632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.275632 (E_RNA) where: Base-Base interactions energy: -309.252 where: short stacking energy: -119.360 Base-Backbone interact. energy: -1.273 local terms energy: -115.750324 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -146.224064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.224064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.224064 (E_RNA) where: Base-Base interactions energy: -60.074 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.174 local terms energy: -87.347923 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: 1.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -224.117069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.117069 (E_RNA) where: Base-Base interactions energy: -128.531 where: short stacking energy: -58.474 Base-Backbone interact. energy: -1.520 local terms energy: -94.066442 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -567.158804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.158804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158804 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.535 local terms energy: -155.018429 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -552.328960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328960 (E_RNA) where: Base-Base interactions energy: -389.289 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.006 local terms energy: -163.033382 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.130 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: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -547.879774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879774 (E_RNA) where: Base-Base interactions energy: -387.324 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.004 local terms energy: -160.552265 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -550.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906010 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.002 local terms energy: -156.639122 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.968 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -536.208197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208197 (E_RNA) where: Base-Base interactions energy: -391.726 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.006 local terms energy: -144.476579 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -517.623443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.623443 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.368 local terms energy: -147.646441 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -451.888358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.888358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888358 (E_RNA) where: Base-Base interactions energy: -334.302 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.318 local terms energy: -117.268207 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -29.377 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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -441.466670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.466670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.466670 (E_RNA) where: Base-Base interactions energy: -310.918 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.582 local terms energy: -129.966562 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -238.073162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.073162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.073162 (E_RNA) where: Base-Base interactions energy: -144.163 where: short stacking energy: -62.082 Base-Backbone interact. energy: -1.145 local terms energy: -92.765703 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -11.314 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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -129.654963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.654963 (E_RNA) where: Base-Base interactions energy: -42.700 where: short stacking energy: -32.756 Base-Backbone interact. energy: -1.546 local terms energy: -86.937156 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -572.447693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447693 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.649914 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -566.710438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710438 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.001 local terms energy: -153.869490 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -549.142548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142548 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -146.389 Base-Backbone interact. energy: -0.001 local terms energy: -164.016192 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -537.180828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180828 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.049 local terms energy: -146.367560 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.892 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: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -539.667763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667763 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.059 local terms energy: -143.442444 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -525.209427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.209427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.209427 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.284 local terms energy: -142.223744 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -18.321 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: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -467.142652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.142652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142652 (E_RNA) where: Base-Base interactions energy: -345.190 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.116 local terms energy: -121.836280 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -405.911342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.911342 (E_RNA) where: Base-Base interactions energy: -280.235 where: short stacking energy: -105.504 Base-Backbone interact. energy: 1.963 local terms energy: -130.291703 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -29.455 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -249.352179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352179 (E_RNA) where: Base-Base interactions energy: -150.842 where: short stacking energy: -67.783 Base-Backbone interact. energy: -1.607 local terms energy: -96.903380 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -134.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.260251 (E_RNA) where: Base-Base interactions energy: -61.430 where: short stacking energy: -34.605 Base-Backbone interact. energy: 1.861 local terms energy: -74.690885 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: 3.962 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: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -570.342904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342904 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.836 local terms energy: -166.724269 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -562.103910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.103910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103910 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.001 local terms energy: -155.063506 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -538.324225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.324225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324225 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.316 local terms energy: -152.967981 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -543.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371254 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.296 local terms energy: -145.584812 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -533.700660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.700660 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.059 local terms energy: -155.070123 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -529.708712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.708712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708712 (E_RNA) where: Base-Base interactions energy: -378.856 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.430 local terms energy: -151.383332 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -449.246949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.246949 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.093 local terms energy: -130.948996 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -444.193198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.193198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.193198 (E_RNA) where: Base-Base interactions energy: -323.855 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.550 local terms energy: -120.939030 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -251.764559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.764559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.764559 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.900 local terms energy: -96.906810 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -120.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.415289 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.106 local terms energy: -66.267265 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: 2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -566.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336136 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.016 local terms energy: -165.848155 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -560.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467174 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.002 local terms energy: -166.215372 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.115 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -551.091371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.091371 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.074 local terms energy: -152.810193 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -550.783573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783573 (E_RNA) where: Base-Base interactions energy: -397.853 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.003 local terms energy: -152.928047 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -527.590367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.590367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.590367 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.018 local terms energy: -149.654860 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -45.798 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: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -526.899701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899701 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.014 local terms energy: -143.340489 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -51.303 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -437.864123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.864123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864123 (E_RNA) where: Base-Base interactions energy: -313.205 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.214 local terms energy: -124.445396 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -34.948 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: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -446.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.114622 (E_RNA) where: Base-Base interactions energy: -334.547 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.791 local terms energy: -111.109539 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -254.383836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.383836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.383836 (E_RNA) where: Base-Base interactions energy: -158.189 where: short stacking energy: -64.491 Base-Backbone interact. energy: -0.320 local terms energy: -95.875420 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -123.488568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.488568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.488568 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -33.013 Base-Backbone interact. energy: -0.491 local terms energy: -82.384227 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -16.150 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -574.435220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435220 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.002 local terms energy: -161.170787 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -25.533 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -563.502646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.502646 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.034 local terms energy: -164.497359 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -553.061339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061339 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.007 local terms energy: -149.595226 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.309 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: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -540.022470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022470 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.009 local terms energy: -150.473083 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -541.592299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592299 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.150 local terms energy: -147.521340 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -20.228 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: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -523.230965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230965 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.001 local terms energy: -149.771815 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -449.778687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.778687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.778687 (E_RNA) where: Base-Base interactions energy: -328.150 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.273 local terms energy: -121.509829 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -453.981754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.981754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.981754 (E_RNA) where: Base-Base interactions energy: -324.814 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.125 local terms energy: -129.042051 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -38.078 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: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -262.747725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.747725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.747725 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.432 local terms energy: -100.132877 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -120.317893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.317893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.317893 (E_RNA) where: Base-Base interactions energy: -40.986 where: short stacking energy: -41.912 Base-Backbone interact. energy: -0.703 local terms energy: -79.137863 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -560.911976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911976 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.956016 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -553.592323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592323 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.006 local terms energy: -158.378576 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -551.266257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.266257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266257 (E_RNA) where: Base-Base interactions energy: -393.867 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.030 local terms energy: -157.369479 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.653 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: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -538.309326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.309326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309326 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.003 local terms energy: -152.207858 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -539.426869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426869 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.514 local terms energy: -153.958767 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -459.990294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.990294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.990294 (E_RNA) where: Base-Base interactions energy: -324.799 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.312 local terms energy: -135.706004 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -527.371514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371514 (E_RNA) where: Base-Base interactions energy: -389.470 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.283 local terms energy: -139.519963 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -413.878448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.878448 (E_RNA) where: Base-Base interactions energy: -300.896 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.728 local terms energy: -112.254402 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -285.531145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.531145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.531145 (E_RNA) where: Base-Base interactions energy: -190.133 where: short stacking energy: -73.295 Base-Backbone interact. energy: 2.781 local terms energy: -98.179205 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -12.648 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: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -127.179404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.179404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.179404 (E_RNA) where: Base-Base interactions energy: -55.624 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.595 local terms energy: -72.292923 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -563.798943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.798943 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.042 local terms energy: -161.088689 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.387 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -563.132027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132027 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.003 local terms energy: -166.689450 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.345 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: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -557.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.649921 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.019 local terms energy: -159.578663 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -536.724024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.724024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724024 (E_RNA) where: Base-Base interactions energy: -391.266 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.003 local terms energy: -145.454935 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -536.243531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.243531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243531 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.004 local terms energy: -144.560574 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -461.036636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.036636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.036636 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.385 local terms energy: -137.742846 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -514.455608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.455608 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.292 local terms energy: -142.263188 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -429.158764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.158764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.158764 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.084 local terms energy: -120.157419 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -279.179449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.179449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.179449 (E_RNA) where: Base-Base interactions energy: -186.441 where: short stacking energy: -85.228 Base-Backbone interact. energy: 1.307 local terms energy: -94.045153 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -125.041558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.041558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.041558 (E_RNA) where: Base-Base interactions energy: -54.717 where: short stacking energy: -24.986 Base-Backbone interact. energy: -0.738 local terms energy: -69.946116 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: 7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -567.988102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.988102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988102 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.041 local terms energy: -166.126676 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -569.177249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177249 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.002 local terms energy: -169.129429 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -551.974032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974032 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.001 local terms energy: -153.628591 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -539.156555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.156555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.156555 (E_RNA) where: Base-Base interactions energy: -386.076 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.002 local terms energy: -153.078616 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.074 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: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -541.670311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.670311 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.017 local terms energy: -150.885011 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -531.238620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238620 (E_RNA) where: Base-Base interactions energy: -381.432 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.013 local terms energy: -151.585386 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -450.595968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.595968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.595968 (E_RNA) where: Base-Base interactions energy: -335.295 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.457 local terms energy: -115.195857 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -412.475133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.475133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.475133 (E_RNA) where: Base-Base interactions energy: -290.971 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.167 local terms energy: -121.336520 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -275.031837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.031837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.031837 (E_RNA) where: Base-Base interactions energy: -167.193 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.353 local terms energy: -107.485951 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -132.630884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.630884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.630884 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -30.057 Base-Backbone interact. energy: -0.410 local terms energy: -85.735127 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: 3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -571.887540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.887540 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.043 local terms energy: -169.698899 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -52.851 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -560.251091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.251091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.251091 (E_RNA) where: Base-Base interactions energy: -396.870 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.004 local terms energy: -163.377088 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -547.956108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.956108 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.043 local terms energy: -155.381526 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -548.682767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682767 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.000 local terms energy: -162.196408 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -544.399801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.399801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399801 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.002 local terms energy: -150.179473 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -524.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140139 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.060 local terms energy: -143.178337 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.728 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -448.312672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.312672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.312672 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -124.462 Base-Backbone interact. energy: -1.469 local terms energy: -119.930136 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -31.241 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: 496 Temperature: 1.250000 Total energy: -419.987723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.987723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.987723 (E_RNA) where: Base-Base interactions energy: -303.524 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.091 local terms energy: -116.373050 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -246.092448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.092448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.092448 (E_RNA) where: Base-Base interactions energy: -156.506 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.781 local terms energy: -88.804963 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -5.273 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -125.972150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.972150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.972150 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.153 local terms energy: -78.650894 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -582.023769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023769 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.001 local terms energy: -174.883584 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.553 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: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -553.317990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.317990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317990 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.128 local terms energy: -155.786052 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -556.105080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.105080 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.006 local terms energy: -160.730077 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -545.040653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.040653 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.758 local terms energy: -150.668011 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -549.181966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181966 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.418228 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -529.616902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.616902 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.349 local terms energy: -140.427086 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -438.131323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.131323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.131323 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.683 local terms energy: -122.120865 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -424.932068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.932068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.932068 (E_RNA) where: Base-Base interactions energy: -309.085 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.151 local terms energy: -115.696463 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -30.783 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: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -265.662795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.662795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.662795 (E_RNA) where: Base-Base interactions energy: -173.212 where: short stacking energy: -71.991 Base-Backbone interact. energy: 0.145 local terms energy: -92.595924 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -153.394879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.394879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.394879 (E_RNA) where: Base-Base interactions energy: -71.895 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.425 local terms energy: -81.074949 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -565.540053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.540053 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.026 local terms energy: -153.517249 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -562.969280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.969280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969280 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.242 local terms energy: -166.961814 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -556.272173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272173 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -155.870 Base-Backbone interact. energy: 0.288 local terms energy: -161.090212 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -552.621564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621564 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.001 local terms energy: -154.366012 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -531.443147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443147 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.077 local terms energy: -149.732274 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -536.049086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.049086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.049086 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.466 local terms energy: -144.074003 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.399 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -438.765379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.765379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.765379 (E_RNA) where: Base-Base interactions energy: -318.988 where: short stacking energy: -122.141 Base-Backbone interact. energy: -0.040 local terms energy: -120.838327 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -423.672199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.672199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.672199 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.574 local terms energy: -117.288429 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -277.588738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.588738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.588738 (E_RNA) where: Base-Base interactions energy: -182.155 where: short stacking energy: -81.884 Base-Backbone interact. energy: -0.698 local terms energy: -94.735738 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -17.574 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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -127.580906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.580906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.580906 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.236 local terms energy: -84.131101 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -562.528012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.528012 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.005 local terms energy: -163.128114 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -566.194497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.194497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194497 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.001 local terms energy: -166.482460 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -556.565935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565935 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.240 local terms energy: -158.366524 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.349 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: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -550.160364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160364 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -157.496 Base-Backbone interact. energy: 1.256 local terms energy: -160.035783 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.718 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: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -543.068499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068499 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.002 local terms energy: -159.685380 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.366 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -532.694498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.694498 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.001 local terms energy: -153.948464 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -443.502153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.502153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.502153 (E_RNA) where: Base-Base interactions energy: -310.952 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.245 local terms energy: -132.304402 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.288 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: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -404.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.233306 (E_RNA) where: Base-Base interactions energy: -295.230 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.150 local terms energy: -112.702101 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -253.225788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.225788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.225788 (E_RNA) where: Base-Base interactions energy: -156.730 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.186 local terms energy: -98.862259 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -8.237 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -110.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.829184 (E_RNA) where: Base-Base interactions energy: -43.124 where: short stacking energy: -40.334 Base-Backbone interact. energy: -0.703 local terms energy: -67.002818 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: 4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -561.401583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401583 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.003 local terms energy: -165.592260 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -552.073394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073394 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.296 local terms energy: -160.563485 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.407 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: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -555.460892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.460892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460892 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.015 local terms energy: -166.010380 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.058 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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -559.767719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.767719 (E_RNA) where: Base-Base interactions energy: -397.647 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.005 local terms energy: -162.116405 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.245 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -529.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916008 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.284 local terms energy: -138.227651 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -526.781839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.781839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.781839 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.239 local terms energy: -146.352914 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -443.908169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.908169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.908169 (E_RNA) where: Base-Base interactions energy: -307.749 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.725 local terms energy: -135.434169 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -404.003456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.003456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.003456 (E_RNA) where: Base-Base interactions energy: -292.467 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.218 local terms energy: -112.470412 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -253.100521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.100521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.100521 (E_RNA) where: Base-Base interactions energy: -151.394 where: short stacking energy: -54.795 Base-Backbone interact. energy: -1.448 local terms energy: -100.258440 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -9.092 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: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -117.865734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.865734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.865734 (E_RNA) where: Base-Base interactions energy: -30.847 where: short stacking energy: -25.654 Base-Backbone interact. energy: -0.179 local terms energy: -86.839766 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -559.757292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757292 (E_RNA) where: Base-Base interactions energy: -410.000 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.007 local terms energy: -150.370358 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -564.208333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.208333 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.005 local terms energy: -150.345823 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -51.199 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: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -561.169969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.169969 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.001 local terms energy: -151.202803 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.566 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -557.099008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.099008 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.075108 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -25.966 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: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -531.695285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695285 (E_RNA) where: Base-Base interactions energy: -386.252 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.076 local terms energy: -145.367617 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -540.463587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463587 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.001 local terms energy: -147.104887 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -19.981 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -444.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.616996 (E_RNA) where: Base-Base interactions energy: -327.032 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.404 local terms energy: -117.180539 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -413.876148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.876148 (E_RNA) where: Base-Base interactions energy: -297.089 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.625 local terms energy: -116.718836 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -257.338515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.338515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.338515 (E_RNA) where: Base-Base interactions energy: -154.351 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.680 local terms energy: -102.307737 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -124.729323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.729323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.729323 (E_RNA) where: Base-Base interactions energy: -31.497 where: short stacking energy: -30.616 Base-Backbone interact. energy: -1.541 local terms energy: -91.691416 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.797 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 19871957 moves confirmed later: 21782231 all moves confirmed: 41654188 percent of confirmed moves: 5.206773 current total energy: -538.200995 recalc. total energy: -538.200995 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 18974998 moves confirmed later: 20560778 all moves confirmed: 39535776 percent of confirmed moves: 4.941972 current total energy: -511.357342 recalc. total energy: -511.357342 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 18660254 moves confirmed later: 20157167 all moves confirmed: 38817421 percent of confirmed moves: 4.852178 current total energy: -494.260662 recalc. total energy: -494.260662 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 28506642 moves confirmed later: 32930303 all moves confirmed: 61436945 percent of confirmed moves: 7.679618 current total energy: -497.943695 recalc. total energy: -497.943695 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 28162689 moves confirmed later: 32472196 all moves confirmed: 60634885 percent of confirmed moves: 7.579361 current total energy: -505.640955 recalc. total energy: -505.640955 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17474691 moves confirmed later: 18636285 all moves confirmed: 36110976 percent of confirmed moves: 4.513872 current total energy: -462.624480 recalc. total energy: -462.624480 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 31735618 moves confirmed later: 37150494 all moves confirmed: 68886112 percent of confirmed moves: 8.610764 current total energy: -396.979914 recalc. total energy: -396.979914 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 22328362 moves confirmed later: 24814549 all moves confirmed: 47142911 percent of confirmed moves: 5.892864 current total energy: -274.854439 recalc. total energy: -274.854439 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 46677207 moves confirmed later: 56377454 all moves confirmed: 103054661 percent of confirmed moves: 12.881833 current total energy: -184.861350 recalc. total energy: -184.861350 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 49371055 moves confirmed later: 59879669 all moves confirmed: 109250724 percent of confirmed moves: 13.656341 current total energy: -53.093331 recalc. total energy: -53.093331 Time of doing 8000000 iterations: 5401.290 seconds